1-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoyl]pyrrolidine-3-carboxylic acid

C18H22N4O3 — CID 122087409

IUPAC1-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C)c(-n2ncc(NC(=O)N3CCC(C(=O)O)C3)c2C)c1
InChIInChI=1S/C18H22N4O3/c1-11-4-5-12(2)16(8-11)22-13(3)15(9-19-22)20-18(25)21-7-6-14(10-21)17(23)24/h4-5,8-9,14H,6-7,10H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyQTXYIUQVUAYIPJ-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.74
Rot. Bonds3

About 1-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122087409) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122087409
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C)c(-n2ncc(NC(=O)N3CCC(C(=O)O)C3)c2C)c1
InChIInChI=1S/C18H22N4O3/c1-11-4-5-12(2)16(8-11)22-13(3)15(9-19-22)20-18(25)21-7-6-14(10-21)17(23)24/h4-5,8-9,14H,6-7,10H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyQTXYIUQVUAYIPJ-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-methyl-1-phenylpyrazol-4-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122087339
1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 82766636
1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074107
1-[[1-(3-methylphenyl)-5-propylpyrazol-4-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122091731
1-[[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122092567
3-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122087413
(3R)-3-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]amino]-1-methylpyrrolidin-2-one
CID 99616166
1-[[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122088889
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
2-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]amino]propanamide
CID 86802649
1-[(5-chloro-4-methyl-3-pyridinyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122094446

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122087409) is 1-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoyl]pyrrolidine-3-carboxylic acid is Cc1ccc(C)c(-n2ncc(NC(=O)N3CCC(C(=O)O)C3)c2C)c1.
What is the InChIKey of 1-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QTXYIUQVUAYIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-11-4-5-12(2)16(8-11)22-13(3)15(9-19-22)20-18(25)21-7-6-14(10-21)17(23)24/h4-5,8-9,14H,6-7,10H2,1-3H3,(H,20,25)(H,23,24).
What are the key properties of 1-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122087409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).