3-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazole-4-carboxylic acid

C13H14FN3O3 — CID 98022153

IUPAC3-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazole-4-carboxylic acid
SMILESCC(C)Oc1ccc(-c2[nH]nc(N)c2C(=O)O)cc1F
InChIInChI=1S/C13H14FN3O3/c1-6(2)20-9-4-3-7(5-8(9)14)11-10(13(18)19)12(15)17-16-11/h3-6H,1-2H3,(H,18,19)(H3,15,16,17)
InChIKeyNVASQTIKKNASIU-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.28
Rot. Bonds4

About 3-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazole-4-carboxylic acid

3-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 98022153) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 3-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazole-4-carboxylic acid
PubChem CID98022153
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name3-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazole-4-carboxylic acid
SMILESCC(C)Oc1ccc(-c2[nH]nc(N)c2C(=O)O)cc1F
InChIInChI=1S/C13H14FN3O3/c1-6(2)20-9-4-3-7(5-8(9)14)11-10(13(18)19)12(15)17-16-11/h3-6H,1-2H3,(H,18,19)(H3,15,16,17)
InChIKeyNVASQTIKKNASIU-UHFFFAOYSA-N
XLogP2.28
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-fluoro-4-propan-2-yloxyphenyl)pyrimidine-4-carboxylic acid
CID 95478846
3-amino-5-(2-methoxy-5-propan-2-ylphenyl)-1H-pyrazole-4-carboxylic acid
CID 98019064
3-(3-fluoro-4-propan-2-yloxyphenyl)-1,2-oxazol-5-amine
CID 82476360
3-amino-4-(4-ethoxy-3-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 82486573
5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-imidazol-2-amine
CID 82291079
4-amino-2-(4-ethoxy-3-fluorophenyl)-1H-pyrrole-3-carboxylic acid
CID 82303643
4-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-thiazole-2,5-diamine
CID 82487308
3-fluoro-4-propan-2-yloxybenzenesulfonic acid
CID 82475780
2-amino-1-(3-fluoro-4-propan-2-yloxyphenyl)propan-1-one
CID 82287555
2-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 82292742
5-(3-fluoro-4-methoxyphenyl)-4-thiophen-2-yl-1H-pyrazol-3-amine
CID 62920733
2-amino-4-(3-bromo-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406467

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 3-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazole-4-carboxylic acid (CID 98022153) is 3-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazole-4-carboxylic acid is CC(C)Oc1ccc(-c2[nH]nc(N)c2C(=O)O)cc1F.
What is the InChIKey of 3-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is NVASQTIKKNASIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-6(2)20-9-4-3-7(5-8(9)14)11-10(13(18)19)12(15)17-16-11/h3-6H,1-2H3,(H,18,19)(H3,15,16,17).
What are the key properties of 3-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazole-4-carboxylic acid?
3-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 279.27 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 98022153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).