![CAS 1006458-61-2 3-[3-(aminocarbonyl)-1H-pyrazol-1-yl]propanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1006458-61-2.gif)
CAS RN: 1006458-61-2
3-[3-(aminocarbonyl)-1H-pyrazol-1-yl]propanoic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251025 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1006458-61-2
- Purity/Analytical Methods: >99.0%
1006458-61-2 / 3-(3-carbamoylpyrazol-1-yl)propanoic acid
3-(3-carbamoyl-1H-pyrazol-1-yl)propanoic acid | 3-(3-carbamoylpyrazol-1-yl)propanoic acid | 3-[3-(AMINOCARBONYL)-1H-PYRAZOL-1-YL]PROPANOIC ACID
Basic Information
CAS
1006458-61-2
Multi CAS
No
Molecular Formula
C7H9N3O3
Molecular Weight
183.160000
Exact Mass
183.064391
SMILES
C1=CN(N=C1C(=O)N)CCC(=O)O
InChI
InChI=1S/C7H9N3O3/c8-7(13)5-1-3-10(9-5)4-2-6(11)12/h1,3H,2,4H2,(H2,8,13)(H,11,12)
InChIKey
RAZUZVRKBLMKFR-UHFFFAOYSA-N
Synonyms
3-(3-carbamoyl-1H-pyrazol-1-yl)propanoic acid
3-(3-carbamoylpyrazol-1-yl)propanoic acid
3-[3-(AMINOCARBONYL)-1H-PYRAZOL-1-YL]PROPANOIC ACID
MFCD06805794
3-(3-carbamoylpyrazolyl)propanoic acid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
43
TPSA
98.21
LogP / Solubility
WLOGP
-0.54
MLOGP
-0.48
XLogP3
-1.1
Consensus LogP
-0.71
Log S (ESOL)
-0.65
Class (ESOL)
Very soluble
Log S (Ali)
-0.67
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.88
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.22
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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