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

C17H22N6O — CID 126793079

IUPACN-[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
SMILESCn1cnc(-c2ccc(NC(=O)N3CCN4CCCC4C3)cc2)n1
InChIInChI=1S/C17H22N6O/c1-21-12-18-16(20-21)13-4-6-14(7-5-13)19-17(24)23-10-9-22-8-2-3-15(22)11-23/h4-7,12,15H,2-3,8-11H2,1H3,(H,19,24)
InChIKeyUMNUDQZHKQXWDL-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.79
Rot. Bonds2

About 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

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 (PubChem CID 126793079) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID126793079
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC NameN-[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
SMILESCn1cnc(-c2ccc(NC(=O)N3CCN4CCCC4C3)cc2)n1
InChIInChI=1S/C17H22N6O/c1-21-12-18-16(20-21)13-4-6-14(7-5-13)19-17(24)23-10-9-22-8-2-3-15(22)11-23/h4-7,12,15H,2-3,8-11H2,1H3,(H,19,24)
InChIKeyUMNUDQZHKQXWDL-UHFFFAOYSA-N
XLogP1.79
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

5-methyl-1-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122102780
(8aS)-N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 125157739
methyl N-[4-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]phenyl]carbamate
CID 99808497
3-methyl-1-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122089272
3-hydroxy-3-(hydroxymethyl)-N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-1-carboxamide
CID 166350685
(9aS)-N-(6-chloro-3-pyridinyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 118789483
N-[4-(azepane-1-carbonyl)phenyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
CID 75475339
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone
CID 128954239
4-cyclopropyl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 47455397
(3R)-N-[4-(pyridin-4-ylmethyl)phenyl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 52518441
N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 118779622
N-(4-acetamidophenyl)-4-cyclopropylpiperazine-1-carboxamide
CID 113103473

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cnc(-c2ccc(NC(=O)N3CCN4CCCC4C3)cc2)n1.
What is the InChIKey of 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?
The InChIKey is UMNUDQZHKQXWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c1-21-12-18-16(20-21)13-4-6-14(7-5-13)19-17(24)23-10-9-22-8-2-3-15(22)11-23/h4-7,12,15H,2-3,8-11H2,1H3,(H,19,24).
What are the key properties of 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?
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 has a molecular weight of 326.40 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126793079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).