1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid

C23H31N3O3 — CID 119125103

IUPAC1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(Cn2nc(C)c(CCC(=O)NC3(C(=O)O)CCCCC3)c2C)cc1
InChIInChI=1S/C23H31N3O3/c1-16-7-9-19(10-8-16)15-26-18(3)20(17(2)25-26)11-12-21(27)24-23(22(28)29)13-5-4-6-14-23/h7-10H,4-6,11-15H2,1-3H3,(H,24,27)(H,28,29)
InChIKeyPKAQWPTZLQUGDL-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.69
Rot. Bonds7

About 1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid

1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 119125103) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
PubChem CID119125103
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(Cn2nc(C)c(CCC(=O)NC3(C(=O)O)CCCCC3)c2C)cc1
InChIInChI=1S/C23H31N3O3/c1-16-7-9-19(10-8-16)15-26-18(3)20(17(2)25-26)11-12-21(27)24-23(22(28)29)13-5-4-6-14-23/h7-10H,4-6,11-15H2,1-3H3,(H,24,27)(H,28,29)
InChIKeyPKAQWPTZLQUGDL-UHFFFAOYSA-N
XLogP3.69
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 43132383
2-cyclopropyl-2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]acetic acid
CID 119213968
1-[[2-(4-methylphenyl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 43341572
N-[3-(aminomethyl)pentan-3-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 119571153
N-(3-aminopropyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 119407891
N-(2-aminophenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide;hydrochloride
CID 119422553
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124686651
N-(1-amino-2,4-dimethylpentan-2-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 119599585
(2R,3R)-1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115855
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]cyclopentane-1-carboxylic acid
CID 43351070
2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]-N-propan-2-ylacetamide
CID 86809135
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-phenylpropanamide
CID 19337840

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid (CID 119125103) is 1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid is Cc1ccc(Cn2nc(C)c(CCC(=O)NC3(C(=O)O)CCCCC3)c2C)cc1.
What is the InChIKey of 1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is PKAQWPTZLQUGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-16-7-9-19(10-8-16)15-26-18(3)20(17(2)25-26)11-12-21(27)24-23(22(28)29)13-5-4-6-14-23/h7-10H,4-6,11-15H2,1-3H3,(H,24,27)(H,28,29).
What are the key properties of 1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid?
1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 397.52 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119125103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).