2-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid

C20H25N3O3 — CID 120546076

IUPAC2-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCc1c(C(=O)NC2(C)CCCCC2C(=O)O)cnn1Cc1ccccc1
InChIInChI=1S/C20H25N3O3/c1-14-16(12-21-23(14)13-15-8-4-3-5-9-15)18(24)22-20(2)11-7-6-10-17(20)19(25)26/h3-5,8-9,12,17H,6-7,10-11,13H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyAVOKECSVYCZXDE-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.00
Rot. Bonds5

About 2-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid

2-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 120546076) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
PubChem CID120546076
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCc1c(C(=O)NC2(C)CCCCC2C(=O)O)cnn1Cc1ccccc1
InChIInChI=1S/C20H25N3O3/c1-14-16(12-21-23(14)13-15-8-4-3-5-9-15)18(24)22-20(2)11-7-6-10-17(20)19(25)26/h3-5,8-9,12,17H,6-7,10-11,13H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyAVOKECSVYCZXDE-UHFFFAOYSA-N
XLogP3.00
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid
CID 120546506
1-benzyl-5-methyl-N-piperidin-3-ylpyrazole-4-carboxamide
CID 119428406
1-benzyl-N-[2-[cyclohexyl(methyl)amino]ethyl]-5-methylpyrazole-4-carboxamide
CID 86848638
1-benzyl-5-methyl-N-(2-methylpiperidin-3-yl)pyrazole-4-carboxamide
CID 120577133
N-(2-amino-2-methylpropyl)-1-benzyl-5-methylpyrazole-4-carboxamide
CID 119629878
2-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120545480
2-methyl-2-[[2-(4-methylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120546221
2-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120546347
2-methyl-2-[(2-methylfuran-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120545136
N-(2-amino-2-ethylbutyl)-1-benzyl-5-methylpyrazole-4-carboxamide
CID 119643220
2-methyl-2-[(1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120545119
2-(2,3-dihydro-1H-indene-4-carbonylamino)-2-methylcyclohexane-1-carboxylic acid
CID 120690148

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid (CID 120546076) is 2-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid is Cc1c(C(=O)NC2(C)CCCCC2C(=O)O)cnn1Cc1ccccc1.
What is the InChIKey of 2-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is AVOKECSVYCZXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-14-16(12-21-23(14)13-15-8-4-3-5-9-15)18(24)22-20(2)11-7-6-10-17(20)19(25)26/h3-5,8-9,12,17H,6-7,10-11,13H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 2-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
2-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 355.44 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 120546076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).