3-hydroxy-3-(hydroxymethyl)-N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-1-carboxamide

C15H19N5O3 — CID 166350685

IUPAC3-hydroxy-3-(hydroxymethyl)-N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-1-carboxamide
SMILESCn1cnc(-c2ccc(NC(=O)N3CCC(O)(CO)C3)cc2)n1
InChIInChI=1S/C15H19N5O3/c1-19-10-16-13(18-19)11-2-4-12(5-3-11)17-14(22)20-7-6-15(23,8-20)9-21/h2-5,10,21,23H,6-9H2,1H3,(H,17,22)
InChIKeyKOJUQWTXPYJNGI-UHFFFAOYSA-N
MW317.35 g/mol
LogP0.44
Rot. Bonds3

About 3-hydroxy-3-(hydroxymethyl)-N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-1-carboxamide

3-hydroxy-3-(hydroxymethyl)-N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 166350685) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is 3-hydroxy-3-(hydroxymethyl)-N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-hydroxy-3-(hydroxymethyl)-N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-1-carboxamide
PubChem CID166350685
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name3-hydroxy-3-(hydroxymethyl)-N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-1-carboxamide
SMILESCn1cnc(-c2ccc(NC(=O)N3CCC(O)(CO)C3)cc2)n1
InChIInChI=1S/C15H19N5O3/c1-19-10-16-13(18-19)11-2-4-12(5-3-11)17-14(22)20-7-6-15(23,8-20)9-21/h2-5,10,21,23H,6-9H2,1H3,(H,17,22)
InChIKeyKOJUQWTXPYJNGI-UHFFFAOYSA-N
XLogP0.44
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-1-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122089272
5-methyl-1-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122102780
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
N-[4-(azepane-1-carbonyl)phenyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
CID 75475339
4-acetyl-N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 75504194
3-hydroxy-3-methyl-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 103727848
methyl 4-[4-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]benzoate
CID 126446740
3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076984
(3S)-3-hydroxy-3-(hydroxymethyl)-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide
CID 125167089
4-hydroxy-1-[(4-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 56878672
4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]benzoic acid
CID 168655298
(2R)-2-methyl-N-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]thiomorpholine-4-carboxamide
CID 99715599

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(hydroxymethyl)-N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-hydroxy-3-(hydroxymethyl)-N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-1-carboxamide (CID 166350685) is 3-hydroxy-3-(hydroxymethyl)-N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-hydroxy-3-(hydroxymethyl)-N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-hydroxy-3-(hydroxymethyl)-N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-1-carboxamide is Cn1cnc(-c2ccc(NC(=O)N3CCC(O)(CO)C3)cc2)n1.
What is the InChIKey of 3-hydroxy-3-(hydroxymethyl)-N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is KOJUQWTXPYJNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-19-10-16-13(18-19)11-2-4-12(5-3-11)17-14(22)20-7-6-15(23,8-20)9-21/h2-5,10,21,23H,6-9H2,1H3,(H,17,22).
What are the key properties of 3-hydroxy-3-(hydroxymethyl)-N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-1-carboxamide?
3-hydroxy-3-(hydroxymethyl)-N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 317.35 g/mol, XLogP of 0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(hydroxymethyl)-N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 166350685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).