N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide

C22H22N6O2 — CID 112822182

IUPACN-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(-n2nnc(C(=O)Nc3cc(C)nn3Cc3ccccc3)c2C)cc1
InChIInChI=1S/C22H22N6O2/c1-15-13-20(27(25-15)14-17-7-5-4-6-8-17)23-22(29)21-16(2)28(26-24-21)18-9-11-19(30-3)12-10-18/h4-13H,14H2,1-3H3,(H,23,29)
InChIKeyRKDCEPKEDCQDJE-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.39
Rot. Bonds6

About N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide

N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 112822182) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID112822182
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC NameN-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(-n2nnc(C(=O)Nc3cc(C)nn3Cc3ccccc3)c2C)cc1
InChIInChI=1S/C22H22N6O2/c1-15-13-20(27(25-15)14-17-7-5-4-6-8-17)23-22(29)21-16(2)28(26-24-21)18-9-11-19(30-3)12-10-18/h4-13H,14H2,1-3H3,(H,23,29)
InChIKeyRKDCEPKEDCQDJE-UHFFFAOYSA-N
XLogP3.39
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-methoxyphenyl)urea
CID 39891220
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CID 86922182
N-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-methoxyphenyl)propanamide
CID 5300709
1-(4-methoxyphenyl)-5-methyl-N-(3-phenoxyphenyl)triazole-4-carboxamide
CID 112821981
5-methyl-N-phenyl-1-(4-propoxyphenyl)triazole-4-carboxamide
CID 17014853
N-(3-tert-butylphenyl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide;ethane
CID 169248286
N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 43052472
N-benzyl-5-methyl-1-(4-propoxyphenyl)triazole-4-carboxamide
CID 17015548
1-(4-methoxyphenyl)-N,5-dimethyl-N-phenyltriazole-4-carboxamide
CID 16649276
N-(2-amino-2-methylpropyl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 119626658
1-(4-methoxyphenyl)-5-methyl-N-[2-(3-methylphenoxy)phenyl]triazole-4-carboxamide
CID 112821996
N-[2-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 112831271

Frequently Asked Questions

What is the IUPAC name of N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide (CID 112822182) is N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide is COc1ccc(-n2nnc(C(=O)Nc3cc(C)nn3Cc3ccccc3)c2C)cc1.
What is the InChIKey of N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is RKDCEPKEDCQDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-15-13-20(27(25-15)14-17-7-5-4-6-8-17)23-22(29)21-16(2)28(26-24-21)18-9-11-19(30-3)12-10-18/h4-13H,14H2,1-3H3,(H,23,29).
What are the key properties of N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide?
N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 112822182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).