3-(3-amino-4-methoxyphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid

C14H17N3O3 — CID 84761138

IUPAC3-(3-amino-4-methoxyphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)n(C(C)C)n2)cc1N
InChIInChI=1S/C14H17N3O3/c1-8(2)17-12(14(18)19)7-11(16-17)9-4-5-13(20-3)10(15)6-9/h4-8H,15H2,1-3H3,(H,18,19)
InChIKeyNHVUJIDIFLZGLF-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.42
Rot. Bonds4

About 3-(3-amino-4-methoxyphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid

3-(3-amino-4-methoxyphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 84761138) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-(3-amino-4-methoxyphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-amino-4-methoxyphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid
PubChem CID84761138
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-(3-amino-4-methoxyphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)n(C(C)C)n2)cc1N
InChIInChI=1S/C14H17N3O3/c1-8(2)17-12(14(18)19)7-11(16-17)9-4-5-13(20-3)10(15)6-9/h4-8H,15H2,1-3H3,(H,18,19)
InChIKeyNHVUJIDIFLZGLF-UHFFFAOYSA-N
XLogP2.42
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dichlorophenyl)-1-propan-2-ylpyrazole-5-carboxylic acid
CID 83559430
3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid
CID 82304555
3-(4-methoxy-3-propan-2-ylphenyl)-1-propylpyrazole-5-carboxylic acid
CID 82308466
5-(3-amino-4-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carboxylic acid
CID 82208546
5-(3-amino-4-methoxyphenyl)-2-methoxyaniline
CID 22646067
3-[4-[(1S)-2-azabicyclo[2.2.0]hexan-2-yl]phenyl]-1-propan-2-ylpyrazole-5-carboxylic acid
CID 155237884
phenyl-(3-phenyl-1-propan-2-ylpyrazol-5-yl)methanone
CID 134910036
2-methoxy-5-(3-methyl-1-propan-2-ylpyrazol-4-yl)aniline
CID 66020833
3-(4-methoxyphenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid
CID 117215572
3-bromo-1-propan-2-ylpyrazole-5-carboxylic acid
CID 131449574
2-[5-(3-amino-4-methoxyphenyl)tetrazol-2-yl]acetamide
CID 43831132
methyl (2S)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7659911

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-methoxyphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-amino-4-methoxyphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid (CID 84761138) is 3-(3-amino-4-methoxyphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-amino-4-methoxyphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-amino-4-methoxyphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid is COc1ccc(-c2cc(C(=O)O)n(C(C)C)n2)cc1N.
What is the InChIKey of 3-(3-amino-4-methoxyphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid?
The InChIKey is NHVUJIDIFLZGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-8(2)17-12(14(18)19)7-11(16-17)9-4-5-13(20-3)10(15)6-9/h4-8H,15H2,1-3H3,(H,18,19).
What are the key properties of 3-(3-amino-4-methoxyphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid?
3-(3-amino-4-methoxyphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-methoxyphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 84761138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).