4-[(2-phenyl-2-pyrazol-1-ylacetyl)amino]cyclohexane-1-carboxylic acid

C18H21N3O3 — CID 119230000

IUPAC4-[(2-phenyl-2-pyrazol-1-ylacetyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)C(c2ccccc2)n2cccn2)CC1
InChIInChI=1S/C18H21N3O3/c22-17(20-15-9-7-14(8-10-15)18(23)24)16(21-12-4-11-19-21)13-5-2-1-3-6-13/h1-6,11-12,14-16H,7-10H2,(H,20,22)(H,23,24)
InChIKeySXXLJSCGBYYEKW-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.23
Rot. Bonds5

About 4-[(2-phenyl-2-pyrazol-1-ylacetyl)amino]cyclohexane-1-carboxylic acid

4-[(2-phenyl-2-pyrazol-1-ylacetyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 119230000) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[(2-phenyl-2-pyrazol-1-ylacetyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-phenyl-2-pyrazol-1-ylacetyl)amino]cyclohexane-1-carboxylic acid
PubChem CID119230000
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name4-[(2-phenyl-2-pyrazol-1-ylacetyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)C(c2ccccc2)n2cccn2)CC1
InChIInChI=1S/C18H21N3O3/c22-17(20-15-9-7-14(8-10-15)18(23)24)16(21-12-4-11-19-21)13-5-2-1-3-6-13/h1-6,11-12,14-16H,7-10H2,(H,20,22)(H,23,24)
InChIKeySXXLJSCGBYYEKW-UHFFFAOYSA-N
XLogP2.23
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-benzyl-1H-pyrazol-4-yl)carbamoyl]cyclohexanecarboxylic acid
CID 3241789
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(1-methylpyrazol-3-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 50992046
(R)-2-[(R)-2-(Carboxymethyl-carbamoyl)-3-(4-pyrazol-1-yl-phenyl)-propyl]-hexanoic acid
CID 44375007
Methyl 3-(4-methylphenyl)-3-(3-pyrazol-1-ylpropanoylamino)propanoate
CID 53521207
(2R,3S)-2-methyl-3-(4-methylphenyl)-3-[[2-[4-(pyrazol-1-ylmethyl)phenyl]acetyl]amino]propanoic acid
CID 177376271
4-{4-[(diphenylacetyl)amino]-1H-pyrazol-1-yl}butanoic acid
CID 1510449
(2S)-2-(naphthalen-2-ylmethyl)-3-[(2-pyrazol-1-ylacetyl)amino]propanoic acid
CID 97324639
4-(3-(4-(3-(2-Fluorophenyl)ureido)phenyl)-1H-pyrazol-1-yl)cyclohexane carboxylic acid
CID 66610685
(3S)-1-[(2S)-2-phenyl-2-pyrazol-1-ylacetyl]piperidine-3-carboxamide
CID 172675228
2-(4-fluorophenyl)-N-[(1R)-1-phenyl-2-pyrazol-1-ylethyl]acetamide
CID 28768111
2-(4-fluorophenyl)-N-[(1S)-1-phenyl-2-pyrazol-1-ylethyl]acetamide
CID 28768115
methyl (2S*,4S*,5R*)-5-(2,3-difluorophenyl)-1-methyl-4-({[2-(1H-pyrazol-1-yl)ethyl]amino}carbonyl)-2-pyrrolidinecarboxylate
CID 42510114

Frequently Asked Questions

What is the IUPAC name of 4-[(2-phenyl-2-pyrazol-1-ylacetyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-phenyl-2-pyrazol-1-ylacetyl)amino]cyclohexane-1-carboxylic acid (CID 119230000) is 4-[(2-phenyl-2-pyrazol-1-ylacetyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-phenyl-2-pyrazol-1-ylacetyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-phenyl-2-pyrazol-1-ylacetyl)amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)C(c2ccccc2)n2cccn2)CC1.
What is the InChIKey of 4-[(2-phenyl-2-pyrazol-1-ylacetyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is SXXLJSCGBYYEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-17(20-15-9-7-14(8-10-15)18(23)24)16(21-12-4-11-19-21)13-5-2-1-3-6-13/h1-6,11-12,14-16H,7-10H2,(H,20,22)(H,23,24).
What are the key properties of 4-[(2-phenyl-2-pyrazol-1-ylacetyl)amino]cyclohexane-1-carboxylic acid?
4-[(2-phenyl-2-pyrazol-1-ylacetyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-phenyl-2-pyrazol-1-ylacetyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119230000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).