3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide

C36H23F11N6O2 — CID 160595003

IUPAC3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccccc2-c2cc(F)c(F)c(F)c2)c(C(F)F)n1.Cn1nc(C(F)F)c(C(=O)Nc2ccccc2-c2cc(F)c(F)c(F)c2)c1F
InChIInChI=1S/C18H11F6N3O.C18H12F5N3O/c1-27-17(24)13(15(26-27)16(22)23)18(28)25-12-5-3-2-4-9(12)8-6-10(19)14(21)11(20)7-8;1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-7,16H,1H3,(H,25,28);2-8,17H,1H3,(H,24,27)
InChIKeyRDMYJFALJAPUCP-UHFFFAOYSA-N
MW780.60 g/mol
LogP9.53
Rot. Bonds8

About 3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide

3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide (PubChem CID 160595003) has the molecular formula C36H23F11N6O2 and a molecular weight of 780.60 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide
PubChem CID160595003
Molecular FormulaC36H23F11N6O2
Molecular Weight780.60 g/mol
Exact Mass780.17
IUPAC Name3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccccc2-c2cc(F)c(F)c(F)c2)c(C(F)F)n1.Cn1nc(C(F)F)c(C(=O)Nc2ccccc2-c2cc(F)c(F)c(F)c2)c1F
InChIInChI=1S/C18H11F6N3O.C18H12F5N3O/c1-27-17(24)13(15(26-27)16(22)23)18(28)25-12-5-3-2-4-9(12)8-6-10(19)14(21)11(20)7-8;1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-7,16H,1H3,(H,25,28);2-8,17H,1H3,(H,24,27)
InChIKeyRDMYJFALJAPUCP-UHFFFAOYSA-N
XLogP9.53
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.60
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide (CID 160595003) is 3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccccc2-c2cc(F)c(F)c(F)c2)c(C(F)F)n1.Cn1nc(C(F)F)c(C(=O)Nc2ccccc2-c2cc(F)c(F)c(F)c2)c1F.
What is the InChIKey of 3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is RDMYJFALJAPUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6N3O.C18H12F5N3O/c1-27-17(24)13(15(26-27)16(22)23)18(28)25-12-5-3-2-4-9(12)8-6-10(19)14(21)11(20)7-8;1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-7,16H,1H3,(H,25,28);2-8,17H,1H3,(H,24,27).
What are the key properties of 3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide?
3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 780.60 g/mol, XLogP of 9.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 160595003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).