1-[[1-(2,4-dimethylphenyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C18H22N4O3 — CID 122091062

IUPAC1-[[1-(2,4-dimethylphenyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(-n2cc(NC(=O)N3CCC(C)(C(=O)O)C3)cn2)c(C)c1
InChIInChI=1S/C18H22N4O3/c1-12-4-5-15(13(2)8-12)22-10-14(9-19-22)20-17(25)21-7-6-18(3,11-21)16(23)24/h4-5,8-10H,6-7,11H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyACNORRMPJDFLSZ-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.82
Rot. Bonds3

About 1-[[1-(2,4-dimethylphenyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[1-(2,4-dimethylphenyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122091062) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[[1-(2,4-dimethylphenyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(2,4-dimethylphenyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122091062
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-[[1-(2,4-dimethylphenyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(-n2cc(NC(=O)N3CCC(C)(C(=O)O)C3)cn2)c(C)c1
InChIInChI=1S/C18H22N4O3/c1-12-4-5-15(13(2)8-12)22-10-14(9-19-22)20-17(25)21-7-6-18(3,11-21)16(23)24/h4-5,8-10H,6-7,11H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyACNORRMPJDFLSZ-UHFFFAOYSA-N
XLogP2.82
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-(2,4-dimethylphenyl)pyrazol-4-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122091063
1-[[1-(2,4-dimethylphenyl)pyrazol-4-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122091071
1-[[1-(2,4-dimethylphenyl)pyrazol-4-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102926
N-[1-(2,4-dimethylphenyl)pyrazol-4-yl]-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide
CID 128787355
3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076984
3-methyl-1-[(4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 63137931
1-[(2-methoxy-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122093310
1-[(2,5-dimethylphenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63135826
3-methyl-1-[(4-pyrazol-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075319
3-methyl-1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122095076
1-[(1-ethylpyrazol-4-yl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123727
3-methyl-1-[[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079804

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,4-dimethylphenyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[1-(2,4-dimethylphenyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122091062) is 1-[[1-(2,4-dimethylphenyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(2,4-dimethylphenyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(2,4-dimethylphenyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1ccc(-n2cc(NC(=O)N3CCC(C)(C(=O)O)C3)cn2)c(C)c1.
What is the InChIKey of 1-[[1-(2,4-dimethylphenyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ACNORRMPJDFLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12-4-5-15(13(2)8-12)22-10-14(9-19-22)20-17(25)21-7-6-18(3,11-21)16(23)24/h4-5,8-10H,6-7,11H2,1-3H3,(H,20,25)(H,23,24).
What are the key properties of 1-[[1-(2,4-dimethylphenyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[1-(2,4-dimethylphenyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,4-dimethylphenyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122091062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).