4-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid

C16H19N3O5 — CID 119352752

IUPAC4-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid
SMILESCOc1ccc(-c2cc(C(=O)NCCCC(=O)O)[nH]n2)cc1OC
InChIInChI=1S/C16H19N3O5/c1-23-13-6-5-10(8-14(13)24-2)11-9-12(19-18-11)16(22)17-7-3-4-15(20)21/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)
InChIKeyIXWWGWVGJXODJS-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.69
Rot. Bonds8

About 4-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid

4-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid (PubChem CID 119352752) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid
PubChem CID119352752
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name4-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid
SMILESCOc1ccc(-c2cc(C(=O)NCCCC(=O)O)[nH]n2)cc1OC
InChIInChI=1S/C16H19N3O5/c1-23-13-6-5-10(8-14(13)24-2)11-9-12(19-18-11)16(22)17-7-3-4-15(20)21/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)
InChIKeyIXWWGWVGJXODJS-UHFFFAOYSA-N
XLogP1.69
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid
CID 72910598
N-[3-(1H-benzimidazol-2-yl)propyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71827980
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 19514458
3-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-pyrazole-5-carboxamide
CID 71704281
(2S)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]hexanoic acid
CID 120615160
N-(3-hydroxypropyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71569743
(2R)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 119364011
3-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)-1H-pyrazole-5-carboxamide
CID 71701404
3-(3,4-dimethoxyphenyl)-N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-1H-pyrazole-5-carboxamide
CID 124853927
5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid
CID 119234990
4-[(2,4,5-trimethoxybenzoyl)amino]butanoic acid
CID 28831828
3-(3,4-dimethylphenyl)-N-[(2-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 20918354

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid (CID 119352752) is 4-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid is COc1ccc(-c2cc(C(=O)NCCCC(=O)O)[nH]n2)cc1OC.
What is the InChIKey of 4-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid?
The InChIKey is IXWWGWVGJXODJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-23-13-6-5-10(8-14(13)24-2)11-9-12(19-18-11)16(22)17-7-3-4-15(20)21/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,22)(H,18,19)(H,20,21).
What are the key properties of 4-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid?
4-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid has a molecular weight of 333.34 g/mol, XLogP of 1.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119352752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).