N-benzyl-1-[[1-(1-ethyl-3-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide

C22H27N7O2 — CID 171141327

IUPACN-benzyl-1-[[1-(1-ethyl-3-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
SMILESCCn1cc(C(=O)N2CCCC2Cn2cc(C(=O)NCc3ccccc3)nn2)c(C)n1
InChIInChI=1S/C22H27N7O2/c1-3-27-14-19(16(2)25-27)22(31)29-11-7-10-18(29)13-28-15-20(24-26-28)21(30)23-12-17-8-5-4-6-9-17/h4-6,8-9,14-15,18H,3,7,10-13H2,1-2H3,(H,23,30)
InChIKeyYGPYRIATVZYVBH-UHFFFAOYSA-N
MW421.51 g/mol
LogP2.04
Rot. Bonds7

About N-benzyl-1-[[1-(1-ethyl-3-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide

N-benzyl-1-[[1-(1-ethyl-3-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide (PubChem CID 171141327) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is N-benzyl-1-[[1-(1-ethyl-3-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[[1-(1-ethyl-3-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
PubChem CID171141327
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC NameN-benzyl-1-[[1-(1-ethyl-3-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
SMILESCCn1cc(C(=O)N2CCCC2Cn2cc(C(=O)NCc3ccccc3)nn2)c(C)n1
InChIInChI=1S/C22H27N7O2/c1-3-27-14-19(16(2)25-27)22(31)29-11-7-10-18(29)13-28-15-20(24-26-28)21(30)23-12-17-8-5-4-6-9-17/h4-6,8-9,14-15,18H,3,7,10-13H2,1-2H3,(H,23,30)
InChIKeyYGPYRIATVZYVBH-UHFFFAOYSA-N
XLogP2.04
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-1-[[1-(2-ethoxybenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171141330
N-benzyl-1-[[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144126
N-benzyl-1-[[1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144050
N-benzyl-1-[[1-[2-(4-ethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144142
N-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144124
N-benzyl-1-[[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144048
N-benzyl-1-[[1-(ethylcarbamoyl)-4-fluoropyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171148773
N-benzyl-1-[[4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171148768
N-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide
CID 59757295
N-benzyl-1-[[4,4-difluoro-1-[2-(tetrazol-1-yl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144417
[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949557
1-[(2-methylphenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide
CID 25282296

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[[1-(1-ethyl-3-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[[1-(1-ethyl-3-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide (CID 171141327) is N-benzyl-1-[[1-(1-ethyl-3-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[[1-(1-ethyl-3-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[[1-(1-ethyl-3-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide is CCn1cc(C(=O)N2CCCC2Cn2cc(C(=O)NCc3ccccc3)nn2)c(C)n1.
What is the InChIKey of N-benzyl-1-[[1-(1-ethyl-3-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The InChIKey is YGPYRIATVZYVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-3-27-14-19(16(2)25-27)22(31)29-11-7-10-18(29)13-28-15-20(24-26-28)21(30)23-12-17-8-5-4-6-9-17/h4-6,8-9,14-15,18H,3,7,10-13H2,1-2H3,(H,23,30).
What are the key properties of N-benzyl-1-[[1-(1-ethyl-3-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
N-benzyl-1-[[1-(1-ethyl-3-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide has a molecular weight of 421.51 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[[1-(1-ethyl-3-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 171141327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).