Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 0.25g
- Available purity: ≥98%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
136678-93-8 / 2,5-dimethylpyrazole-3-carboxamide
Basic Information
CAS
136678-93-8
Multi CAS
No
Molecular Formula
C6H9N3O
Molecular Weight
139.160000
Exact Mass
139.074562
SMILES
CC1=NN(C(=C1)C(=O)N)C
InChI
InChI=1S/C6H9N3O/c1-4-3-5(6(7)10)9(2)8-4/h3H,1-2H3,(H2,7,10)
InChIKey
RKOPPJWNONMZGZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
36.46
TPSA
60.91
LogP / Solubility
WLOGP
-0.17
MLOGP
-0.16
XLogP3
-0.2
Consensus LogP
-0.18
Log S (ESOL)
-0.9
Class (ESOL)
Very soluble
Log S (Ali)
-0.58
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.54
Class (SILICOS-IT)
Very 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)
-3.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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