N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide

C27H24N6O2 — CID 134149854

IUPACN-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)nn2)cc1
InChIInChI=1S/C27H24N6O2/c1-35-24-14-12-20(13-15-24)17-32-18-22(29-31-32)16-28-27(34)25-19-33(23-10-6-3-7-11-23)30-26(25)21-8-4-2-5-9-21/h2-15,18-19H,16-17H2,1H3,(H,28,34)
InChIKeyKXRXPXBMBLHKEQ-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.12
Rot. Bonds8

About N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide

N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide (PubChem CID 134149854) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide
PubChem CID134149854
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC NameN-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)nn2)cc1
InChIInChI=1S/C27H24N6O2/c1-35-24-14-12-20(13-15-24)17-32-18-22(29-31-32)16-28-27(34)25-19-33(23-10-6-3-7-11-23)30-26(25)21-8-4-2-5-9-21/h2-15,18-19H,16-17H2,1H3,(H,28,34)
InChIKeyKXRXPXBMBLHKEQ-UHFFFAOYSA-N
XLogP4.12
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide?
The IUPAC name of N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide (CID 134149854) is N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide?
The canonical SMILES for N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide is COc1ccc(Cn2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)nn2)cc1.
What is the InChIKey of N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide?
The InChIKey is KXRXPXBMBLHKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-35-24-14-12-20(13-15-24)17-32-18-22(29-31-32)16-28-27(34)25-19-33(23-10-6-3-7-11-23)30-26(25)21-8-4-2-5-9-21/h2-15,18-19H,16-17H2,1H3,(H,28,34).
What are the key properties of N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide?
N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide has a molecular weight of 464.53 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide is sourced from PubChem (CID 134149854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).