N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H16F7N3O2 — CID 155311200

IUPACN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(OC(F)F)cc2)c(C(F)(F)F)c1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C21H16F7N3O2/c1-11-16(18(32)29-13-5-3-4-12(10-13)20(2,24)25)17(21(26,27)28)31(30-11)14-6-8-15(9-7-14)33-19(22)23/h3-10,19H,1-2H3,(H,29,32)
InChIKeyVEKJOXVLTLTPOK-UHFFFAOYSA-N
MW475.36 g/mol
LogP6.16
Rot. Bonds6

About N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 155311200) has the molecular formula C21H16F7N3O2 and a molecular weight of 475.36 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID155311200
Molecular FormulaC21H16F7N3O2
Molecular Weight475.36 g/mol
Exact Mass475.11
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(OC(F)F)cc2)c(C(F)(F)F)c1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C21H16F7N3O2/c1-11-16(18(32)29-13-5-3-4-12(10-13)20(2,24)25)17(21(26,27)28)31(30-11)14-6-8-15(9-7-14)33-19(22)23/h3-10,19H,1-2H3,(H,29,32)
InChIKeyVEKJOXVLTLTPOK-UHFFFAOYSA-N
XLogP6.16
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.36
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 155311200) is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1nn(-c2ccc(OC(F)F)cc2)c(C(F)(F)F)c1C(=O)Nc1cccc(C(C)(F)F)c1.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is VEKJOXVLTLTPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F7N3O2/c1-11-16(18(32)29-13-5-3-4-12(10-13)20(2,24)25)17(21(26,27)28)31(30-11)14-6-8-15(9-7-14)33-19(22)23/h3-10,19H,1-2H3,(H,29,32).
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 475.36 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 155311200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).