N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3,5-dimethylpyrazole-4-carboxamide

C26H22F4N4O2 — CID 155311326

IUPACN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(OC(F)F)c(-c3cccnc3)c2)c(C)c1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C26H22F4N4O2/c1-15-23(24(35)32-19-8-4-7-18(12-19)26(3,29)30)16(2)34(33-15)20-9-10-22(36-25(27)28)21(13-20)17-6-5-11-31-14-17/h4-14,25H,1-3H3,(H,32,35)
InChIKeyUBKFJMGRCJBCQE-UHFFFAOYSA-N
MW498.48 g/mol
LogP6.52
Rot. Bonds7

About N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3,5-dimethylpyrazole-4-carboxamide

N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 155311326) has the molecular formula C26H22F4N4O2 and a molecular weight of 498.48 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3,5-dimethylpyrazole-4-carboxamide
PubChem CID155311326
Molecular FormulaC26H22F4N4O2
Molecular Weight498.48 g/mol
Exact Mass498.17
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(OC(F)F)c(-c3cccnc3)c2)c(C)c1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C26H22F4N4O2/c1-15-23(24(35)32-19-8-4-7-18(12-19)26(3,29)30)16(2)34(33-15)20-9-10-22(36-25(27)28)21(13-20)17-6-5-11-31-14-17/h4-14,25H,1-3H3,(H,32,35)
InChIKeyUBKFJMGRCJBCQE-UHFFFAOYSA-N
XLogP6.52
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3,5-dimethylpyrazole-4-carboxamide (CID 155311326) is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(-c2ccc(OC(F)F)c(-c3cccnc3)c2)c(C)c1C(=O)Nc1cccc(C(C)(F)F)c1.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is UBKFJMGRCJBCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4O2/c1-15-23(24(35)32-19-8-4-7-18(12-19)26(3,29)30)16(2)34(33-15)20-9-10-22(36-25(27)28)21(13-20)17-6-5-11-31-14-17/h4-14,25H,1-3H3,(H,32,35).
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3,5-dimethylpyrazole-4-carboxamide?
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 498.48 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 155311326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).