2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-3-methylbutanoic acid

C17H26N4O4 — CID 119348304

IUPAC2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1cnn(CC(=O)NC2CCCCC2)c1)C(=O)O
InChIInChI=1S/C17H26N4O4/c1-11(2)15(17(24)25)20-16(23)12-8-18-21(9-12)10-14(22)19-13-6-4-3-5-7-13/h8-9,11,13,15H,3-7,10H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)
InChIKeyPFZMLUHRWYZQPD-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.17
Rot. Bonds7

About 2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-3-methylbutanoic acid

2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 119348304) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-3-methylbutanoic acid
PubChem CID119348304
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Name2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1cnn(CC(=O)NC2CCCCC2)c1)C(=O)O
InChIInChI=1S/C17H26N4O4/c1-11(2)15(17(24)25)20-16(23)12-8-18-21(9-12)10-14(22)19-13-6-4-3-5-7-13/h8-9,11,13,15H,3-7,10H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)
InChIKeyPFZMLUHRWYZQPD-UHFFFAOYSA-N
XLogP1.17
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

4-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]pentanoic acid
CID 120534951
(2R)-2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-2-phenylacetic acid
CID 119367660
1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622340
1-[2-(cyclohexylamino)-2-oxoethyl]-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide
CID 119502724
2-[4-(cyclooctylcarbamoyl)pyrazol-1-yl]acetic acid
CID 19621986
(2S)-3-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid
CID 28742450
2-[4-[4-(1-aminoethyl)piperidine-1-carbonyl]pyrazol-1-yl]-N-cyclohexylacetamide
CID 119519390
N-[2-(aminomethyl)cyclohexyl]-1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carboxamide;hydrochloride
CID 119611274
N-[1-[[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 49055305
(2R)-1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]piperidine-2-carboxylic acid
CID 120537481
(3S)-1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 120514198
1-[2-(cyclohexylamino)-2-oxoethyl]-N-methyl-N-piperidin-4-ylpyrazole-4-carboxamide
CID 119443299

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-3-methylbutanoic acid (CID 119348304) is 2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)c1cnn(CC(=O)NC2CCCCC2)c1)C(=O)O.
What is the InChIKey of 2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is PFZMLUHRWYZQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-11(2)15(17(24)25)20-16(23)12-8-18-21(9-12)10-14(22)19-13-6-4-3-5-7-13/h8-9,11,13,15H,3-7,10H2,1-2H3,(H,19,22)(H,20,23)(H,24,25).
What are the key properties of 2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-3-methylbutanoic acid?
2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 350.42 g/mol, XLogP of 1.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119348304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).