1-[3-[[(1-butanoylpiperidine-3-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid

C21H26N4O4 — CID 120629660

IUPAC1-[3-[[(1-butanoylpiperidine-3-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
SMILESCCCC(=O)N1CCCC(C(=O)NCc2cccc(-n3ccc(C(=O)O)n3)c2)C1
InChIInChI=1S/C21H26N4O4/c1-2-5-19(26)24-10-4-7-16(14-24)20(27)22-13-15-6-3-8-17(12-15)25-11-9-18(23-25)21(28)29/h3,6,8-9,11-12,16H,2,4-5,7,10,13-14H2,1H3,(H,22,27)(H,28,29)
InChIKeyJCGGZQLVKJESDK-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.23
Rot. Bonds7

About 1-[3-[[(1-butanoylpiperidine-3-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid

1-[3-[[(1-butanoylpiperidine-3-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid (PubChem CID 120629660) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[3-[[(1-butanoylpiperidine-3-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[(1-butanoylpiperidine-3-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
PubChem CID120629660
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name1-[3-[[(1-butanoylpiperidine-3-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
SMILESCCCC(=O)N1CCCC(C(=O)NCc2cccc(-n3ccc(C(=O)O)n3)c2)C1
InChIInChI=1S/C21H26N4O4/c1-2-5-19(26)24-10-4-7-16(14-24)20(27)22-13-15-6-3-8-17(12-15)25-11-9-18(23-25)21(28)29/h3,6,8-9,11-12,16H,2,4-5,7,10,13-14H2,1H3,(H,22,27)(H,28,29)
InChIKeyJCGGZQLVKJESDK-UHFFFAOYSA-N
XLogP2.23
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[(1-propanoylpiperidine-2-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629457
1-[3-[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]phenyl]pyrazole-3-carboxylic acid
CID 167986303
(3S)-1-butanoyl-N-[[2-[ethyl(methyl)amino]-4-pyridinyl]methyl]piperidine-3-carboxamide
CID 95326986
1-[3-[(3-butylsulfanylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629957
1-[3-[(oxane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629410
1-[3-[(spiro[2.4]heptane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629616
1-butanoyl-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]piperidine-3-carboxamide
CID 55945797
N-benzyl-1-propanoylpiperidine-3-carboxamide
CID 47255092
1-[3-[[(2-cyclopentyloxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629445
1-[3-[[(2-pentoxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120630128
1-butanoyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 60527795
(3R)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-propanoylpiperidine-3-carboxamide
CID 94817629

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(1-butanoylpiperidine-3-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[[(1-butanoylpiperidine-3-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid (CID 120629660) is 1-[3-[[(1-butanoylpiperidine-3-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[[(1-butanoylpiperidine-3-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[[(1-butanoylpiperidine-3-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid is CCCC(=O)N1CCCC(C(=O)NCc2cccc(-n3ccc(C(=O)O)n3)c2)C1.
What is the InChIKey of 1-[3-[[(1-butanoylpiperidine-3-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid?
The InChIKey is JCGGZQLVKJESDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-2-5-19(26)24-10-4-7-16(14-24)20(27)22-13-15-6-3-8-17(12-15)25-11-9-18(23-25)21(28)29/h3,6,8-9,11-12,16H,2,4-5,7,10,13-14H2,1H3,(H,22,27)(H,28,29).
What are the key properties of 1-[3-[[(1-butanoylpiperidine-3-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid?
1-[3-[[(1-butanoylpiperidine-3-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(1-butanoylpiperidine-3-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 120629660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).