3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

C20H22N3O3- — CID 4050906

IUPAC3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1ccc(Cn2ccc(NC(=O)C3C4CCC(C4)C3C(=O)[O-])n2)cc1
InChIInChI=1S/C20H23N3O3/c1-12-2-4-13(5-3-12)11-23-9-8-16(22-23)21-19(24)17-14-6-7-15(10-14)18(17)20(25)26/h2-5,8-9,14-15,17-18H,6-7,10-11H2,1H3,(H,25,26)(H,21,22,24)/p-1
InChIKeyMJOZUOSADICMIL-UHFFFAOYSA-M
MW352.41 g/mol
LogP1.59
Rot. Bonds5

About 3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 4050906) has the molecular formula C20H22N3O3- and a molecular weight of 352.41 g/mol. Its IUPAC name is 3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID4050906
Molecular FormulaC20H22N3O3-
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1ccc(Cn2ccc(NC(=O)C3C4CCC(C4)C3C(=O)[O-])n2)cc1
InChIInChI=1S/C20H23N3O3/c1-12-2-4-13(5-3-12)11-23-9-8-16(22-23)21-19(24)17-14-6-7-15(10-14)18(17)20(25)26/h2-5,8-9,14-15,17-18H,6-7,10-11H2,1H3,(H,25,26)(H,21,22,24)/p-1
InChIKeyMJOZUOSADICMIL-UHFFFAOYSA-M
XLogP1.59
TPSA87.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 3238232
N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 19284488
1-(4-chlorophenyl)sulfonyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide
CID 19284740
2-hydrazinyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-oxoacetamide
CID 4774828
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzamide
CID 19285133
3-fluoro-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284554
2-[3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]pyrazol-1-yl]acetic acid
CID 125154053
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 19285254
3-amino-N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119871314
N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 4774765
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 993821
N-(1-benzylpyrazol-3-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014338

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 4050906) is 3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is Cc1ccc(Cn2ccc(NC(=O)C3C4CCC(C4)C3C(=O)[O-])n2)cc1.
What is the InChIKey of 3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is MJOZUOSADICMIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23N3O3/c1-12-2-4-13(5-3-12)11-23-9-8-16(22-23)21-19(24)17-14-6-7-15(10-14)18(17)20(25)26/h2-5,8-9,14-15,17-18H,6-7,10-11H2,1H3,(H,25,26)(H,21,22,24)/p-1.
What are the key properties of 3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 4050906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).