4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

C25H16Cl2F3N7O2 — CID 10053841

IUPAC4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C25H16Cl2F3N7O2/c26-18-9-17(10-19(27)11-18)22-12-21(15-5-7-20(8-6-15)39-25(28,29)30)34-37(22)13-14-1-3-16(4-2-14)23(38)31-24-32-35-36-33-24/h1-12H,13H2,(H2,31,32,33,35,36,38)
InChIKeyGZYITZKAMSNQMT-UHFFFAOYSA-N
MW574.35 g/mol
LogP6.24
Rot. Bonds7

About 4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 10053841) has the molecular formula C25H16Cl2F3N7O2 and a molecular weight of 574.35 g/mol. Its IUPAC name is 4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID10053841
Molecular FormulaC25H16Cl2F3N7O2
Molecular Weight574.35 g/mol
Exact Mass573.07
IUPAC Name4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C25H16Cl2F3N7O2/c26-18-9-17(10-19(27)11-18)22-12-21(15-5-7-20(8-6-15)39-25(28,29)30)34-37(22)13-14-1-3-16(4-2-14)23(38)31-24-32-35-36-33-24/h1-12H,13H2,(H2,31,32,33,35,36,38)
InChIKeyGZYITZKAMSNQMT-UHFFFAOYSA-N
XLogP6.24
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.35
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 10053841) is 4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is O=C(Nc1nn[nH]n1)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is GZYITZKAMSNQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2F3N7O2/c26-18-9-17(10-19(27)11-18)22-12-21(15-5-7-20(8-6-15)39-25(28,29)30)34-37(22)13-14-1-3-16(4-2-14)23(38)31-24-32-35-36-33-24/h1-12H,13H2,(H2,31,32,33,35,36,38).
What are the key properties of 4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 574.35 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 10053841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).