2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid

C21H27N3O3 — CID 3552990

IUPAC2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(Cn2nc(C)c(NC(=O)C3CCCCC3C(=O)O)c2C)cc1
InChIInChI=1S/C21H27N3O3/c1-13-8-10-16(11-9-13)12-24-15(3)19(14(2)23-24)22-20(25)17-6-4-5-7-18(17)21(26)27/h8-11,17-18H,4-7,12H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyIPAOZKUDCYFESN-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.69
Rot. Bonds5

About 2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid

2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 3552990) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID3552990
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(Cn2nc(C)c(NC(=O)C3CCCCC3C(=O)O)c2C)cc1
InChIInChI=1S/C21H27N3O3/c1-13-8-10-16(11-9-13)12-24-15(3)19(14(2)23-24)22-20(25)17-6-4-5-7-18(17)21(26)27/h8-11,17-18H,4-7,12H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyIPAOZKUDCYFESN-UHFFFAOYSA-N
XLogP3.69
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 3552990) is 2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid is Cc1ccc(Cn2nc(C)c(NC(=O)C3CCCCC3C(=O)O)c2C)cc1.
What is the InChIKey of 2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is IPAOZKUDCYFESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-13-8-10-16(11-9-13)12-24-15(3)19(14(2)23-24)22-20(25)17-6-4-5-7-18(17)21(26)27/h8-11,17-18H,4-7,12H2,1-3H3,(H,22,25)(H,26,27).
What are the key properties of 2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid?
2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 369.47 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 3552990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).