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

C20H16F2N6O2 — CID 19514316

IUPACN-(1-benzyl-1,2,4-triazol-3-yl)-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ncn(Cc2ccccc2)n1)c1cc(-c2ccc(OC(F)F)cc2)n[nH]1
InChIInChI=1S/C20H16F2N6O2/c21-19(22)30-15-8-6-14(7-9-15)16-10-17(26-25-16)18(29)24-20-23-12-28(27-20)11-13-4-2-1-3-5-13/h1-10,12,19H,11H2,(H,25,26)(H,24,27,29)
InChIKeyTVKLMHYXSKCGKY-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.57
Rot. Bonds7

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

N-(1-benzyl-1,2,4-triazol-3-yl)-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 19514316) has the molecular formula C20H16F2N6O2 and a molecular weight of 410.38 g/mol. Its IUPAC name is N-(1-benzyl-1,2,4-triazol-3-yl)-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-1,2,4-triazol-3-yl)-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
PubChem CID19514316
Molecular FormulaC20H16F2N6O2
Molecular Weight410.38 g/mol
Exact Mass410.13
IUPAC NameN-(1-benzyl-1,2,4-triazol-3-yl)-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ncn(Cc2ccccc2)n1)c1cc(-c2ccc(OC(F)F)cc2)n[nH]1
InChIInChI=1S/C20H16F2N6O2/c21-19(22)30-15-8-6-14(7-9-15)16-10-17(26-25-16)18(29)24-20-23-12-28(27-20)11-13-4-2-1-3-5-13/h1-10,12,19H,11H2,(H,25,26)(H,24,27,29)
InChIKeyTVKLMHYXSKCGKY-UHFFFAOYSA-N
XLogP3.57
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dichlorophenyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513682
3-(4-chlorophenyl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19509499
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19513087
N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19509817
3-[4-(difluoromethoxy)phenyl]-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1H-pyrazole-5-carboxamide
CID 19514245
3-[4-(difluoromethoxy)phenyl]-N-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazole-5-carboxamide
CID 19514191
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-phenylphenoxy)propanamide
CID 55855875
3-[4-(difluoromethoxy)phenyl]-N-methyl-1H-pyrazole-5-carboxamide
CID 19514374
3-[4-(difluoromethoxy)phenyl]-N-(1-phenylethyl)-1H-pyrazole-5-carboxamide
CID 19514167
N-(1-benzyl-1,2,4-triazol-3-yl)-7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 17021852
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19513082
3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513387

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide (CID 19514316) is N-(1-benzyl-1,2,4-triazol-3-yl)-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(1-benzyl-1,2,4-triazol-3-yl)-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(1-benzyl-1,2,4-triazol-3-yl)-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide is O=C(Nc1ncn(Cc2ccccc2)n1)c1cc(-c2ccc(OC(F)F)cc2)n[nH]1.
What is the InChIKey of N-(1-benzyl-1,2,4-triazol-3-yl)-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is TVKLMHYXSKCGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6O2/c21-19(22)30-15-8-6-14(7-9-15)16-10-17(26-25-16)18(29)24-20-23-12-28(27-20)11-13-4-2-1-3-5-13/h1-10,12,19H,11H2,(H,25,26)(H,24,27,29).
What are the key properties of N-(1-benzyl-1,2,4-triazol-3-yl)-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide?
N-(1-benzyl-1,2,4-triazol-3-yl)-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 410.38 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-1,2,4-triazol-3-yl)-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19514316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).