6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C20H22ClN3O3 — CID 3244251

IUPAC6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C20H22ClN3O3/c1-12-18(22-19(25)16-5-3-4-6-17(16)20(26)27)13(2)24(23-12)11-14-7-9-15(21)10-8-14/h3-4,7-10,16-17H,5-6,11H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyUSIUGWOPSFXAQY-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.81
Rot. Bonds5

About 6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 3244251) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID3244251
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C20H22ClN3O3/c1-12-18(22-19(25)16-5-3-4-6-17(16)20(26)27)13(2)24(23-12)11-14-7-9-15(21)10-8-14/h3-4,7-10,16-17H,5-6,11H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyUSIUGWOPSFXAQY-UHFFFAOYSA-N
XLogP3.81
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[[2-chloro-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071672
2-[1-[[4-[(4-Chlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071731
2-[1-[[4-[(4-Chlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 53345820
2-[1-[[2-Chloro-4-(3-phenylpropanoylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 53346143
2-[1-[[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071674
{1-[4-(4-Chloro-benzylamino)-benzyl]-3,5-dimethyl-1H-pyrazol-4-yl}-acetic acid
CID 58071766
2-[1-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071795
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2-diphenylacetamide
CID 1013220
4-[(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid
CID 3244050
4-[[(1S,4S)-4-[1-(4-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid
CID 40780458
4-{[1-(4-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]amino}-4-oxobutanoic acid
CID 3439685
2-[[3,5-Dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 3552990

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 3244251) is 6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is USIUGWOPSFXAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-12-18(22-19(25)16-5-3-4-6-17(16)20(26)27)13(2)24(23-12)11-14-7-9-15(21)10-8-14/h3-4,7-10,16-17H,5-6,11H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 387.87 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 3244251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).