N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide

C27H23ClN6O2 — CID 134133543

IUPACN-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2cn(Cc3ccc(Cl)cc3)nn2)cc1
InChIInChI=1S/C27H23ClN6O2/c1-36-24-13-9-20(10-14-24)26-25(18-34(31-26)23-5-3-2-4-6-23)27(35)29-15-22-17-33(32-30-22)16-19-7-11-21(28)12-8-19/h2-14,17-18H,15-16H2,1H3,(H,29,35)
InChIKeyWGOXLTAAGZXECD-UHFFFAOYSA-N
MW498.97 g/mol
LogP4.77
Rot. Bonds8

About N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide

N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 134133543) has the molecular formula C27H23ClN6O2 and a molecular weight of 498.97 g/mol. Its IUPAC name is N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID134133543
Molecular FormulaC27H23ClN6O2
Molecular Weight498.97 g/mol
Exact Mass498.16
IUPAC NameN-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2cn(Cc3ccc(Cl)cc3)nn2)cc1
InChIInChI=1S/C27H23ClN6O2/c1-36-24-13-9-20(10-14-24)26-25(18-34(31-26)23-5-3-2-4-6-23)27(35)29-15-22-17-33(32-30-22)16-19-7-11-21(28)12-8-19/h2-14,17-18H,15-16H2,1H3,(H,29,35)
InChIKeyWGOXLTAAGZXECD-UHFFFAOYSA-N
XLogP4.77
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methoxybenzyl)-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
CID 135523939
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CID 2529498
3-(4-chlorophenyl)-N-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1217387
1-(4-Chlorophenyl)-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}ethyl)-3-(trifluoromethyl)-1Hpyrazole-4-carboxamide
CID 46884918
N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 2998727
N-(4-chlorobenzyl)-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5(4H)-yl]acetamide
CID 22513131
3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-4-carboxamide
CID 24250013
N-[2-(4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide
CID 25162147
1-[3-[3-(4-Chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46912850
3-(4-chlorophenyl)-N-(4-ethoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 70694213
N-[(4-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 72707855
N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 134133836

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (CID 134133543) is N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2cn(Cc3ccc(Cl)cc3)nn2)cc1.
What is the InChIKey of N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is WGOXLTAAGZXECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O2/c1-36-24-13-9-20(10-14-24)26-25(18-34(31-26)23-5-3-2-4-6-23)27(35)29-15-22-17-33(32-30-22)16-19-7-11-21(28)12-8-19/h2-14,17-18H,15-16H2,1H3,(H,29,35).
What are the key properties of N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 498.97 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 134133543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).