3-(3-methoxyphenyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

C20H18N6O2 — CID 70730473

IUPAC3-(3-methoxyphenyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCc3nc(-c4ccccc4)n[nH]3)[nH]n2)c1
InChIInChI=1S/C20H18N6O2/c1-28-15-9-5-8-14(10-15)16-11-17(24-23-16)20(27)21-12-18-22-19(26-25-18)13-6-3-2-4-7-13/h2-11H,12H2,1H3,(H,21,27)(H,23,24)(H,22,25,26)
InChIKeyHPZYBZRFSHKUSW-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.80
Rot. Bonds6

About 3-(3-methoxyphenyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

3-(3-methoxyphenyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 70730473) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID70730473
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name3-(3-methoxyphenyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCc3nc(-c4ccccc4)n[nH]3)[nH]n2)c1
InChIInChI=1S/C20H18N6O2/c1-28-15-9-5-8-14(10-15)16-11-17(24-23-16)20(27)21-12-18-22-19(26-25-18)13-6-3-2-4-7-13/h2-11H,12H2,1H3,(H,21,27)(H,23,24)(H,22,25,26)
InChIKeyHPZYBZRFSHKUSW-UHFFFAOYSA-N
XLogP2.80
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3-methoxyphenyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazole-5-carboxamide (CID 70730473) is 3-(3-methoxyphenyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3-methoxyphenyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3-methoxyphenyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazole-5-carboxamide is COc1cccc(-c2cc(C(=O)NCc3nc(-c4ccccc4)n[nH]3)[nH]n2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is HPZYBZRFSHKUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-28-15-9-5-8-14(10-15)16-11-17(24-23-16)20(27)21-12-18-22-19(26-25-18)13-6-3-2-4-7-13/h2-11H,12H2,1H3,(H,21,27)(H,23,24)(H,22,25,26).
What are the key properties of 3-(3-methoxyphenyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazole-5-carboxamide?
3-(3-methoxyphenyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 374.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 70730473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).