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CAS 2780325-83-7 5-iodo-4-methyl-1-tetrahydropyran-2-yl-pyrazole molecular structure lightbox
CAS RN: 2780325-83-7

5-iodo-4-methyl-1-tetrahydropyran-2-yl-pyrazole

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260410 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
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2780325-83-7 / 5-iodo-4-methyl-1-(oxan-2-yl)pyrazole

5-iodo-4-methyl-1-tetrahydropyran-2-yl-pyrazole | MFCD34801780 | SCHEMBL24497787

Standard CAS: 2780325-83-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2780325-83-7
Multi CAS
No
Molecular Formula
C9H13In2O
Molecular Weight
292.120000
Exact Mass
292.007260
SMILES
CC1=C(N(N=C1)C2CCCCO2)I
InChI
InChI=1S/C9H13IN2O/c1-7-6-11-12(9(7)10)8-4-2-3-5-13-8/h6,8H,2-5H2,1H3
InChIKey
VKNIRHOYZGVSDC-UHFFFAOYSA-N
Synonyms
5-iodo-4-methyl-1-tetrahydropyran-2-yl-pyrazole MFCD34801780 SCHEMBL24497787 PS-19374 G15328

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
58.52
TPSA
27.05

LogP / Solubility

WLOGP
2.5
MLOGP
2.21
XLogP3
2
Consensus LogP
2.24
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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