3-methyl-1-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

C16H19N5O3 — CID 122089272

IUPAC3-methyl-1-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCn1cnc(-c2ccc(NC(=O)N3CCC(C)(C(=O)O)C3)cc2)n1
InChIInChI=1S/C16H19N5O3/c1-16(14(22)23)7-8-21(9-16)15(24)18-12-5-3-11(4-6-12)13-17-10-20(2)19-13/h3-6,10H,7-9H2,1-2H3,(H,18,24)(H,22,23)
InChIKeyYHJVBSZLZFTNLU-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.81
Rot. Bonds3

About 3-methyl-1-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122089272) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-methyl-1-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122089272
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name3-methyl-1-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCn1cnc(-c2ccc(NC(=O)N3CCC(C)(C(=O)O)C3)cc2)n1
InChIInChI=1S/C16H19N5O3/c1-16(14(22)23)7-8-21(9-16)15(24)18-12-5-3-11(4-6-12)13-17-10-20(2)19-13/h3-6,10H,7-9H2,1-2H3,(H,18,24)(H,22,23)
InChIKeyYHJVBSZLZFTNLU-UHFFFAOYSA-N
XLogP1.81
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-methyl-1-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

3-hydroxy-3-(hydroxymethyl)-N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-1-carboxamide
CID 166350685
3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076984
3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122078258
1-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075361
3-methyl-1-[(4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 63137931
5-methyl-1-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122102780
3-methyl-1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079106
3-methyl-1-[(4-pyrazol-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075319
1-[(3-fluoro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149656
1-[(2-methoxy-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122093310
3-methyl-1-[(1-methylindol-6-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122091024
N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 126793079

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122089272) is 3-methyl-1-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is Cn1cnc(-c2ccc(NC(=O)N3CCC(C)(C(=O)O)C3)cc2)n1.
What is the InChIKey of 3-methyl-1-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YHJVBSZLZFTNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-16(14(22)23)7-8-21(9-16)15(24)18-12-5-3-11(4-6-12)13-17-10-20(2)19-13/h3-6,10H,7-9H2,1-2H3,(H,18,24)(H,22,23).
What are the key properties of 3-methyl-1-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 329.36 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122089272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).