CAS 1494669-12-3 4H,5H-pyrazolo[1,5-a]quinazolin-5-one molecular structure

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CAS RN: 1494669-12-3

4H,5H-pyrazolo[1,5-a]quinazolin-5-one

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Product code: starshine_CAS1494669-12-3
Purity/Analytical Methods: >99.0%

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1494669-12-3 / 4H-pyrazolo[1,5-a]quinazolin-5-one

Standard CAS: 1494669-12-3 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

1494669-12-3

Multi CAS

Molecular Formula

C10H7N3O

Molecular Weight

185.180000

Exact Mass

185.058912

SMILES

C1=CC=C2C(=C1)C(=O)NC3=CC=NN23

InChI

InChI=1S/C10H7N3O/c14-10-7-3-1-2-4-8(7)13-9(12-10)5-6-11-13/h1-6H,(H,12,14)

InChIKey

VYZHOIIODMZXSK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

H-bond acceptors

H-bond donors

Molar refractivity

53.32

TPSA

50.16

LogP / Solubility

WLOGP

1.18

MLOGP

1.03

XLogP3

1.1

Consensus LogP

1.1

Log S (ESOL)

-2.42

Class (ESOL)

Moderately soluble

Log S (Ali)

-1.93

Class (Ali)

Soluble

Log S (SILICOS-IT)

-1.84

Class (SILICOS-IT)

Soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-3.01

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statement Codes

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501