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

C20H23N3O3 — CID 3238232

IUPAC3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
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)
InChIKeyMJOZUOSADICMIL-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.93
Rot. Bonds5

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

3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 3238232) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID3238232
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
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)
InChIKeyMJOZUOSADICMIL-UHFFFAOYSA-N
XLogP2.93
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 4050906
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
(1S,2S,3R,4R)-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11921997
(1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124714334
N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 4774765
2-[3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]pyrazol-1-yl]acetic acid
CID 125154053
(1R,2R,3R,4R)-3-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712822
(1R,2R,3S,4R)-3-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712821
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-carboxylic acid?
The IUPAC name of 3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 3238232) is 3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid 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-carboxylic acid?
The InChIKey is MJOZUOSADICMIL-UHFFFAOYSA-N. 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).
What are the key properties of 3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-carboxylic acid is sourced from PubChem (CID 3238232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).