N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-bis(4-fluorophenyl)pyrazole-1-carboxamide

C26H21F2N3O2 — CID 57316781

IUPACN-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-bis(4-fluorophenyl)pyrazole-1-carboxamide
SMILESCC1(C)Cc2cc(NC(=O)n3cc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)n3)ccc2O1
InChIInChI=1S/C26H21F2N3O2/c1-26(2)14-18-13-21(11-12-23(18)33-26)29-25(32)31-15-22(16-3-7-19(27)8-4-16)24(30-31)17-5-9-20(28)10-6-17/h3-13,15H,14H2,1-2H3,(H,29,32)
InChIKeySKHQMBDJYMPQLK-UHFFFAOYSA-N
MW445.47 g/mol
LogP6.29
Rot. Bonds3

About N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-bis(4-fluorophenyl)pyrazole-1-carboxamide

N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-bis(4-fluorophenyl)pyrazole-1-carboxamide (PubChem CID 57316781) has the molecular formula C26H21F2N3O2 and a molecular weight of 445.47 g/mol. Its IUPAC name is N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-bis(4-fluorophenyl)pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-bis(4-fluorophenyl)pyrazole-1-carboxamide
PubChem CID57316781
Molecular FormulaC26H21F2N3O2
Molecular Weight445.47 g/mol
Exact Mass445.16
IUPAC NameN-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-bis(4-fluorophenyl)pyrazole-1-carboxamide
SMILESCC1(C)Cc2cc(NC(=O)n3cc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)n3)ccc2O1
InChIInChI=1S/C26H21F2N3O2/c1-26(2)14-18-13-21(11-12-23(18)33-26)29-25(32)31-15-22(16-3-7-19(27)8-4-16)24(30-31)17-5-9-20(28)10-6-17/h3-13,15H,14H2,1-2H3,(H,29,32)
InChIKeySKHQMBDJYMPQLK-UHFFFAOYSA-N
XLogP6.29
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-bis(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazole-1-carboxamide
CID 56984935
3-(4-chlorophenyl)-N-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-(4-fluorophenyl)pyrazole-1-carboxamide
CID 57205191
3-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-methoxyphenyl)pyrazole-1-carboxamide
CID 56982754
5-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 14277348
N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide
CID 70408799
4-(3-fluorophenyl)-3-(4-methylphenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)pyrazole-1-carboxamide
CID 56990733
N-[4-(4-chlorophenoxy)phenyl]-3-(4-fluorophenyl)-4-phenylpyrazole-1-carboxamide
CID 57211760
3-(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)-4-phenylpyrazole-1-carboxamide
CID 57319763
3-[4-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1H-inden-5-yl)-4-phenylpyrazole-1-carboxamide
CID 57015409
2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-fluoroaniline
CID 62324517
5-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide
CID 70409520
4-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide
CID 70408602

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-bis(4-fluorophenyl)pyrazole-1-carboxamide?
The IUPAC name of N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-bis(4-fluorophenyl)pyrazole-1-carboxamide (CID 57316781) is N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-bis(4-fluorophenyl)pyrazole-1-carboxamide.
What is the SMILES notation for N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-bis(4-fluorophenyl)pyrazole-1-carboxamide?
The canonical SMILES for N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-bis(4-fluorophenyl)pyrazole-1-carboxamide is CC1(C)Cc2cc(NC(=O)n3cc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)n3)ccc2O1.
What is the InChIKey of N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-bis(4-fluorophenyl)pyrazole-1-carboxamide?
The InChIKey is SKHQMBDJYMPQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O2/c1-26(2)14-18-13-21(11-12-23(18)33-26)29-25(32)31-15-22(16-3-7-19(27)8-4-16)24(30-31)17-5-9-20(28)10-6-17/h3-13,15H,14H2,1-2H3,(H,29,32).
What are the key properties of N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-bis(4-fluorophenyl)pyrazole-1-carboxamide?
N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-bis(4-fluorophenyl)pyrazole-1-carboxamide has a molecular weight of 445.47 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-bis(4-fluorophenyl)pyrazole-1-carboxamide is sourced from PubChem (CID 57316781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).