N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-phenylphenyl]-3-methylpyrazole-4-carboxamide

C26H21F4N3O2 — CID 155311230

IUPACN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-phenylphenyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(OC(F)F)c(-c3ccccc3)c2)cc1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C26H21F4N3O2/c1-16-22(24(34)31-19-10-6-9-18(13-19)26(2,29)30)15-33(32-16)20-11-12-23(35-25(27)28)21(14-20)17-7-4-3-5-8-17/h3-15,25H,1-2H3,(H,31,34)
InChIKeyPUVNUIZPWVVNIK-UHFFFAOYSA-N
MW483.47 g/mol
LogP6.81
Rot. Bonds7

About N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-phenylphenyl]-3-methylpyrazole-4-carboxamide

N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-phenylphenyl]-3-methylpyrazole-4-carboxamide (PubChem CID 155311230) has the molecular formula C26H21F4N3O2 and a molecular weight of 483.47 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-phenylphenyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-phenylphenyl]-3-methylpyrazole-4-carboxamide
PubChem CID155311230
Molecular FormulaC26H21F4N3O2
Molecular Weight483.47 g/mol
Exact Mass483.16
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-phenylphenyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(OC(F)F)c(-c3ccccc3)c2)cc1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C26H21F4N3O2/c1-16-22(24(34)31-19-10-6-9-18(13-19)26(2,29)30)15-33(32-16)20-11-12-23(35-25(27)28)21(14-20)17-7-4-3-5-8-17/h3-15,25H,1-2H3,(H,31,34)
InChIKeyPUVNUIZPWVVNIK-UHFFFAOYSA-N
XLogP6.81
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.47
LogP ≤ 56.81
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)-3-phenylphenyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-phenylphenyl]-3-methylpyrazole-4-carboxamide (CID 155311230) is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-phenylphenyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-phenylphenyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-phenylphenyl]-3-methylpyrazole-4-carboxamide is Cc1nn(-c2ccc(OC(F)F)c(-c3ccccc3)c2)cc1C(=O)Nc1cccc(C(C)(F)F)c1.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-phenylphenyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is PUVNUIZPWVVNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N3O2/c1-16-22(24(34)31-19-10-6-9-18(13-19)26(2,29)30)15-33(32-16)20-11-12-23(35-25(27)28)21(14-20)17-7-4-3-5-8-17/h3-15,25H,1-2H3,(H,31,34).
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-phenylphenyl]-3-methylpyrazole-4-carboxamide?
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-phenylphenyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 483.47 g/mol, XLogP of 6.81, 7 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)-3-phenylphenyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 155311230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).