2-methyl-4-(1H-pyrazole-4-carbonylamino)butanoic acid

C9H13N3O3 — CID 80538314

IUPAC2-methyl-4-(1H-pyrazole-4-carbonylamino)butanoic acid
SMILESCC(CCNC(=O)c1cn[nH]c1)C(=O)O
InChIInChI=1S/C9H13N3O3/c1-6(9(14)15)2-3-10-8(13)7-4-11-12-5-7/h4-6H,2-3H2,1H3,(H,10,13)(H,11,12)(H,14,15)
InChIKeyDDLCZXSFSCQMIZ-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.25
Rot. Bonds5

About 2-methyl-4-(1H-pyrazole-4-carbonylamino)butanoic acid

2-methyl-4-(1H-pyrazole-4-carbonylamino)butanoic acid (PubChem CID 80538314) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-methyl-4-(1H-pyrazole-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(1H-pyrazole-4-carbonylamino)butanoic acid
PubChem CID80538314
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name2-methyl-4-(1H-pyrazole-4-carbonylamino)butanoic acid
SMILESCC(CCNC(=O)c1cn[nH]c1)C(=O)O
InChIInChI=1S/C9H13N3O3/c1-6(9(14)15)2-3-10-8(13)7-4-11-12-5-7/h4-6H,2-3H2,1H3,(H,10,13)(H,11,12)(H,14,15)
InChIKeyDDLCZXSFSCQMIZ-UHFFFAOYSA-N
XLogP0.25
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-aminobutyl)-1H-pyrazole-4-carboxamide
CID 63253393
N-(3-bromo-4-methoxybutyl)-1H-pyrazole-4-carboxamide
CID 106244861
N-(5-chloro-4-methylpentyl)-1H-pyrazole-4-carboxamide
CID 106156781
4-[(4-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 80539044
4-[(3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid
CID 80539032
4-[(5-bromopyridine-3-carbonyl)amino]-2-methylbutanoic acid
CID 80538521
N-[3-(2-methylpropoxy)propyl]-1H-pyrazole-4-carboxamide
CID 43582844
4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid
CID 80538601
2-methyl-4-[(4-propan-2-ylbenzoyl)amino]butanoic acid
CID 80539325
4-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid
CID 80538177
4-methoxy-2-(1H-pyrazole-4-carbonylamino)butanoic acid
CID 62478251
N-propan-2-yl-1H-pyrazole-4-carboxamide
CID 20785130

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1H-pyrazole-4-carbonylamino)butanoic acid?
The IUPAC name of 2-methyl-4-(1H-pyrazole-4-carbonylamino)butanoic acid (CID 80538314) is 2-methyl-4-(1H-pyrazole-4-carbonylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(1H-pyrazole-4-carbonylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-(1H-pyrazole-4-carbonylamino)butanoic acid is CC(CCNC(=O)c1cn[nH]c1)C(=O)O.
What is the InChIKey of 2-methyl-4-(1H-pyrazole-4-carbonylamino)butanoic acid?
The InChIKey is DDLCZXSFSCQMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-6(9(14)15)2-3-10-8(13)7-4-11-12-5-7/h4-6H,2-3H2,1H3,(H,10,13)(H,11,12)(H,14,15).
What are the key properties of 2-methyl-4-(1H-pyrazole-4-carbonylamino)butanoic acid?
2-methyl-4-(1H-pyrazole-4-carbonylamino)butanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1H-pyrazole-4-carbonylamino)butanoic acid is sourced from PubChem (CID 80538314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).