cis-(1S,2R)-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid

C18H21N3O3 — CID 146107820

IUPACcis-(1S,2R)-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCc1c(C(=O)N[C@@H]2CCCC[C@@H]2C(=O)O)cnn1-c1ccccc1
InChIInChI=1S/C18H21N3O3/c1-12-15(11-19-21(12)13-7-3-2-4-8-13)17(22)20-16-10-6-5-9-14(16)18(23)24/h2-4,7-8,11,14,16H,5-6,9-10H2,1H3,(H,20,22)(H,23,24)/t14-,16+/m0/s1
InChIKeyXQHBGWYRUAUURZ-GOEBONIOSA-N
MW327.38 g/mol
LogP2.55
Rot. Bonds4

About cis-(1S,2R)-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 146107820) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID146107820
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namecis-(1S,2R)-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCc1c(C(=O)N[C@@H]2CCCC[C@@H]2C(=O)O)cnn1-c1ccccc1
InChIInChI=1S/C18H21N3O3/c1-12-15(11-19-21(12)13-7-3-2-4-8-13)17(22)20-16-10-6-5-9-14(16)18(23)24/h2-4,7-8,11,14,16H,5-6,9-10H2,1H3,(H,20,22)(H,23,24)/t14-,16+/m0/s1
InChIKeyXQHBGWYRUAUURZ-GOEBONIOSA-N
XLogP2.55
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,2R)-2-[[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 108732361
5-methyl-1-phenyl-N-piperidin-3-ylpyrazole-4-carboxamide
CID 119427580
5-cyclopropyl-N-(2,3-dimethylcyclohexyl)-1-phenylpyrazole-4-carboxamide
CID 112814365
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 111696391
1-(4-bromophenyl)-N-cycloheptyl-5-methylpyrazole-4-carboxamide
CID 31942281
cis-(1R,3S)-3-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678653
N-[2-(aminomethyl)cyclopentyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide
CID 119602696
5-methyl-1-phenyl-N-(4-piperidin-1-ylphenyl)pyrazole-4-carboxamide
CID 41420930
2-[(2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64813949
N-cyclopentyl-N-ethyl-5-methyl-1-phenylpyrazole-4-carboxamide
CID 134060993
1-benzyl-5-methyl-N-(2-methylpiperidin-3-yl)pyrazole-4-carboxamide
CID 120577133
2-[(3-hydroxy-2-methylbenzoyl)amino]cycloheptane-1-carboxylic acid
CID 82809247

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 146107820) is cis-(1S,2R)-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid is Cc1c(C(=O)N[C@@H]2CCCC[C@@H]2C(=O)O)cnn1-c1ccccc1.
What is the InChIKey of cis-(1S,2R)-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is XQHBGWYRUAUURZ-GOEBONIOSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-15(11-19-21(12)13-7-3-2-4-8-13)17(22)20-16-10-6-5-9-14(16)18(23)24/h2-4,7-8,11,14,16H,5-6,9-10H2,1H3,(H,20,22)(H,23,24)/t14-,16+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146107820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).