7-[(1-benzylpyrazole-4-carbonyl)amino]heptanoic acid

C18H23N3O3 — CID 71943614

IUPAC7-[(1-benzylpyrazole-4-carbonyl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C18H23N3O3/c22-17(23)10-6-1-2-7-11-19-18(24)16-12-20-21(14-16)13-15-8-4-3-5-9-15/h3-5,8-9,12,14H,1-2,6-7,10-11,13H2,(H,19,24)(H,22,23)
InChIKeyXYHYURLPBCRCDR-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.70
Rot. Bonds10

About 7-[(1-benzylpyrazole-4-carbonyl)amino]heptanoic acid

7-[(1-benzylpyrazole-4-carbonyl)amino]heptanoic acid (PubChem CID 71943614) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 7-[(1-benzylpyrazole-4-carbonyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(1-benzylpyrazole-4-carbonyl)amino]heptanoic acid
PubChem CID71943614
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name7-[(1-benzylpyrazole-4-carbonyl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C18H23N3O3/c22-17(23)10-6-1-2-7-11-19-18(24)16-12-20-21(14-16)13-15-8-4-3-5-9-15/h3-5,8-9,12,14H,1-2,6-7,10-11,13H2,(H,19,24)(H,22,23)
InChIKeyXYHYURLPBCRCDR-UHFFFAOYSA-N
XLogP2.70
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 119501619
1-benzyl-N-(2-methoxyethyl)pyrazole-4-carboxamide
CID 27659405
1-benzylpyrazole-4-carbohydrazide
CID 83386286
1-benzyl-N-(2-benzylsulfanylethyl)pyrazole-4-carboxamide
CID 9470407
1-benzyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrazole-4-carboxamide
CID 18157170
(4S)-4-[(1-benzylpyrazole-4-carbonyl)amino]pentanoic acid
CID 97338785
4-[(1-benzylpyrazol-4-yl)methylamino]butanoic acid
CID 60782827
3-[4-[(6-methoxy-6-oxohexyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471172
1-benzyl-N-(2-hydroxy-3-phenylpropyl)pyrazole-4-carboxamide
CID 111102491
1-benzyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 27554728
1-benzyl-N-(2-pyrrolidin-1-ylsulfonylethyl)pyrazole-4-carboxamide
CID 74230410
1-benzyl-N-[3-(oxolan-2-ylmethoxy)propyl]pyrazole-4-carboxamide
CID 86909424

Frequently Asked Questions

What is the IUPAC name of 7-[(1-benzylpyrazole-4-carbonyl)amino]heptanoic acid?
The IUPAC name of 7-[(1-benzylpyrazole-4-carbonyl)amino]heptanoic acid (CID 71943614) is 7-[(1-benzylpyrazole-4-carbonyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(1-benzylpyrazole-4-carbonyl)amino]heptanoic acid?
The canonical SMILES for 7-[(1-benzylpyrazole-4-carbonyl)amino]heptanoic acid is O=C(O)CCCCCCNC(=O)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of 7-[(1-benzylpyrazole-4-carbonyl)amino]heptanoic acid?
The InChIKey is XYHYURLPBCRCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c22-17(23)10-6-1-2-7-11-19-18(24)16-12-20-21(14-16)13-15-8-4-3-5-9-15/h3-5,8-9,12,14H,1-2,6-7,10-11,13H2,(H,19,24)(H,22,23).
What are the key properties of 7-[(1-benzylpyrazole-4-carbonyl)amino]heptanoic acid?
7-[(1-benzylpyrazole-4-carbonyl)amino]heptanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-benzylpyrazole-4-carbonyl)amino]heptanoic acid is sourced from PubChem (CID 71943614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).