3-(difluoromethyl)-1-methyl-5-[2-(4,4,5-trifluorocyclohexa-1,5-dien-1-yl)phenyl]pyrazole-4-carboxamide

C18H14F5N3O — CID 90165051

IUPAC3-(difluoromethyl)-1-methyl-5-[2-(4,4,5-trifluorocyclohexa-1,5-dien-1-yl)phenyl]pyrazole-4-carboxamide
SMILESCn1nc(C(F)F)c(C(N)=O)c1-c1ccccc1C1=CCC(F)(F)C(F)=C1
InChIInChI=1S/C18H14F5N3O/c1-26-15(13(17(24)27)14(25-26)16(20)21)11-5-3-2-4-10(11)9-6-7-18(22,23)12(19)8-9/h2-6,8,16H,7H2,1H3,(H2,24,27)
InChIKeyGYTWMMXDXPBHEA-UHFFFAOYSA-N
MW383.32 g/mol
LogP4.40
Rot. Bonds4

About 3-(difluoromethyl)-1-methyl-5-[2-(4,4,5-trifluorocyclohexa-1,5-dien-1-yl)phenyl]pyrazole-4-carboxamide

3-(difluoromethyl)-1-methyl-5-[2-(4,4,5-trifluorocyclohexa-1,5-dien-1-yl)phenyl]pyrazole-4-carboxamide (PubChem CID 90165051) has the molecular formula C18H14F5N3O and a molecular weight of 383.32 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methyl-5-[2-(4,4,5-trifluorocyclohexa-1,5-dien-1-yl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-1-methyl-5-[2-(4,4,5-trifluorocyclohexa-1,5-dien-1-yl)phenyl]pyrazole-4-carboxamide
PubChem CID90165051
Molecular FormulaC18H14F5N3O
Molecular Weight383.32 g/mol
Exact Mass383.11
IUPAC Name3-(difluoromethyl)-1-methyl-5-[2-(4,4,5-trifluorocyclohexa-1,5-dien-1-yl)phenyl]pyrazole-4-carboxamide
SMILESCn1nc(C(F)F)c(C(N)=O)c1-c1ccccc1C1=CCC(F)(F)C(F)=C1
InChIInChI=1S/C18H14F5N3O/c1-26-15(13(17(24)27)14(25-26)16(20)21)11-5-3-2-4-10(11)9-6-7-18(22,23)12(19)8-9/h2-6,8,16H,7H2,1H3,(H2,24,27)
InChIKeyGYTWMMXDXPBHEA-UHFFFAOYSA-N
XLogP4.40
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-methyl-5-[2-(4,4,5-trifluorocyclohexa-1,5-dien-1-yl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-1-methyl-5-[2-(4,4,5-trifluorocyclohexa-1,5-dien-1-yl)phenyl]pyrazole-4-carboxamide (CID 90165051) is 3-(difluoromethyl)-1-methyl-5-[2-(4,4,5-trifluorocyclohexa-1,5-dien-1-yl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-1-methyl-5-[2-(4,4,5-trifluorocyclohexa-1,5-dien-1-yl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-1-methyl-5-[2-(4,4,5-trifluorocyclohexa-1,5-dien-1-yl)phenyl]pyrazole-4-carboxamide is Cn1nc(C(F)F)c(C(N)=O)c1-c1ccccc1C1=CCC(F)(F)C(F)=C1.
What is the InChIKey of 3-(difluoromethyl)-1-methyl-5-[2-(4,4,5-trifluorocyclohexa-1,5-dien-1-yl)phenyl]pyrazole-4-carboxamide?
The InChIKey is GYTWMMXDXPBHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5N3O/c1-26-15(13(17(24)27)14(25-26)16(20)21)11-5-3-2-4-10(11)9-6-7-18(22,23)12(19)8-9/h2-6,8,16H,7H2,1H3,(H2,24,27).
What are the key properties of 3-(difluoromethyl)-1-methyl-5-[2-(4,4,5-trifluorocyclohexa-1,5-dien-1-yl)phenyl]pyrazole-4-carboxamide?
3-(difluoromethyl)-1-methyl-5-[2-(4,4,5-trifluorocyclohexa-1,5-dien-1-yl)phenyl]pyrazole-4-carboxamide has a molecular weight of 383.32 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-methyl-5-[2-(4,4,5-trifluorocyclohexa-1,5-dien-1-yl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 90165051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).