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

C27H23ClN6O2 — CID 134138877

IUPAC3-(4-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)nn2)cc1
InChIInChI=1S/C27H23ClN6O2/c1-36-24-13-7-19(8-14-24)16-33-17-22(30-32-33)15-29-27(35)25-18-34(23-5-3-2-4-6-23)31-26(25)20-9-11-21(28)12-10-20/h2-14,17-18H,15-16H2,1H3,(H,29,35)
InChIKeyZEVWPNVXBHMOFC-UHFFFAOYSA-N
MW498.97 g/mol
LogP4.77
Rot. Bonds8

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

3-(4-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 134138877) has the molecular formula C27H23ClN6O2 and a molecular weight of 498.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide
PubChem CID134138877
Molecular FormulaC27H23ClN6O2
Molecular Weight498.97 g/mol
Exact Mass498.16
IUPAC Name3-(4-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)nn2)cc1
InChIInChI=1S/C27H23ClN6O2/c1-36-24-13-7-19(8-14-24)16-33-17-22(30-32-33)15-29-27(35)25-18-34(23-5-3-2-4-6-23)31-26(25)20-9-11-21(28)12-10-20/h2-14,17-18H,15-16H2,1H3,(H,29,35)
InChIKeyZEVWPNVXBHMOFC-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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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide (CID 134138877) is 3-(4-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide is COc1ccc(Cn2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)nn2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is ZEVWPNVXBHMOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O2/c1-36-24-13-7-19(8-14-24)16-33-17-22(30-32-33)15-29-27(35)25-18-34(23-5-3-2-4-6-23)31-26(25)20-9-11-21(28)12-10-20/h2-14,17-18H,15-16H2,1H3,(H,29,35).
What are the key properties of 3-(4-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide?
3-(4-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-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 3-(4-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 134138877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).