N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide

C19H22N6O2 — CID 45236383

IUPACN-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide
SMILESCc1ccccc1-n1cc(CNC(=O)c2cn(CC3CCCO3)nn2)cn1
InChIInChI=1S/C19H22N6O2/c1-14-5-2-3-7-18(14)25-11-15(10-21-25)9-20-19(26)17-13-24(23-22-17)12-16-6-4-8-27-16/h2-3,5,7,10-11,13,16H,4,6,8-9,12H2,1H3,(H,20,26)
InChIKeyUHOHVHVWGGVHCQ-UHFFFAOYSA-N
MW366.43 g/mol
LogP1.88
Rot. Bonds6

About N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide

N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide (PubChem CID 45236383) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide
PubChem CID45236383
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC NameN-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide
SMILESCc1ccccc1-n1cc(CNC(=O)c2cn(CC3CCCO3)nn2)cn1
InChIInChI=1S/C19H22N6O2/c1-14-5-2-3-7-18(14)25-11-15(10-21-25)9-20-19(26)17-13-24(23-22-17)12-16-6-4-8-27-16/h2-3,5,7,10-11,13,16H,4,6,8-9,12H2,1H3,(H,20,26)
InChIKeyUHOHVHVWGGVHCQ-UHFFFAOYSA-N
XLogP1.88
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-morpholin-4-ylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 42101548
N-[(2-methoxynaphthalen-1-yl)methyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide
CID 45207828
methyl 1-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxylate
CID 129414230
N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 26335479
1-[[(2R)-oxolan-2-yl]methyl]-N-(1-phenylcyclopropyl)triazole-4-carboxamide
CID 42288627
2-[4-(aminomethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 110121715
N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide
CID 56902904
1-(2-methylphenyl)-N-(oxan-3-ylmethyl)pyrazole-4-carboxamide
CID 146087948
3-[[1-(2-methylphenyl)pyrazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697276
N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 121499385
N-(2-hydroxyethyl)-1-[[(2R)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 42525623
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]triazol-4-yl]methanone
CID 42099259

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide (CID 45236383) is N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide is Cc1ccccc1-n1cc(CNC(=O)c2cn(CC3CCCO3)nn2)cn1.
What is the InChIKey of N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is UHOHVHVWGGVHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-14-5-2-3-7-18(14)25-11-15(10-21-25)9-20-19(26)17-13-24(23-22-17)12-16-6-4-8-27-16/h2-3,5,7,10-11,13,16H,4,6,8-9,12H2,1H3,(H,20,26).
What are the key properties of N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide?
N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 366.43 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 45236383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).