N-[3-(difluoromethoxy)phenyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C19H14F5N3O2 — CID 55778864

IUPACN-[3-(difluoromethoxy)phenyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccccc1-n1ncc(C(=O)Nc2cccc(OC(F)F)c2)c1C(F)(F)F
InChIInChI=1S/C19H14F5N3O2/c1-11-5-2-3-8-15(11)27-16(19(22,23)24)14(10-25-27)17(28)26-12-6-4-7-13(9-12)29-18(20)21/h2-10,18H,1H3,(H,26,28)
InChIKeyBIGLLCZSEFTVSR-UHFFFAOYSA-N
MW411.33 g/mol
LogP5.05
Rot. Bonds5

About N-[3-(difluoromethoxy)phenyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[3-(difluoromethoxy)phenyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 55778864) has the molecular formula C19H14F5N3O2 and a molecular weight of 411.33 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)phenyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)phenyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID55778864
Molecular FormulaC19H14F5N3O2
Molecular Weight411.33 g/mol
Exact Mass411.10
IUPAC NameN-[3-(difluoromethoxy)phenyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccccc1-n1ncc(C(=O)Nc2cccc(OC(F)F)c2)c1C(F)(F)F
InChIInChI=1S/C19H14F5N3O2/c1-11-5-2-3-8-15(11)27-16(19(22,23)24)14(10-25-27)17(28)26-12-6-4-7-13(9-12)29-18(20)21/h2-10,18H,1H3,(H,26,28)
InChIKeyBIGLLCZSEFTVSR-UHFFFAOYSA-N
XLogP5.05
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.33
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)phenyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-(difluoromethoxy)phenyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 55778864) is N-[3-(difluoromethoxy)phenyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(difluoromethoxy)phenyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(difluoromethoxy)phenyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ccccc1-n1ncc(C(=O)Nc2cccc(OC(F)F)c2)c1C(F)(F)F.
What is the InChIKey of N-[3-(difluoromethoxy)phenyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is BIGLLCZSEFTVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5N3O2/c1-11-5-2-3-8-15(11)27-16(19(22,23)24)14(10-25-27)17(28)26-12-6-4-7-13(9-12)29-18(20)21/h2-10,18H,1H3,(H,26,28).
What are the key properties of N-[3-(difluoromethoxy)phenyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[3-(difluoromethoxy)phenyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 411.33 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)phenyl]-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55778864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).