4,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-phenylpyrazole

C26H14F12N2 — CID 102137364

IUPAC4,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-phenylpyrazole
SMILESCc1nn(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H14F12N2/c1-13-21(14-7-16(23(27,28)29)11-17(8-14)24(30,31)32)22(40(39-13)20-5-3-2-4-6-20)15-9-18(25(33,34)35)12-19(10-15)26(36,37)38/h2-12H,1H3
InChIKeyLENFMUBKANCZSE-UHFFFAOYSA-N
MW582.39 g/mol
LogP9.59
Rot. Bonds3

About 4,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-phenylpyrazole

4,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-phenylpyrazole (PubChem CID 102137364) has the molecular formula C26H14F12N2 and a molecular weight of 582.39 g/mol. Its IUPAC name is 4,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-phenylpyrazole.

Molecular Properties

Compound Name4,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-phenylpyrazole
PubChem CID102137364
Molecular FormulaC26H14F12N2
Molecular Weight582.39 g/mol
Exact Mass582.10
IUPAC Name4,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-phenylpyrazole
SMILESCc1nn(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H14F12N2/c1-13-21(14-7-16(23(27,28)29)11-17(8-14)24(30,31)32)22(40(39-13)20-5-3-2-4-6-20)15-9-18(25(33,34)35)12-19(10-15)26(36,37)38/h2-12H,1H3
InChIKeyLENFMUBKANCZSE-UHFFFAOYSA-N
XLogP9.59
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.39
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3,5-bis(trifluoromethyl)phenyl]-1,3,5-trimethylpyrazole
CID 102168707
2-[2-methoxy-5-(3-methyl-1,4-diphenylpyrazol-5-yl)phenyl]-N,N-dimethylethanamine
CID 51349011
1-[3-methyl-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzene
CID 169072324
4-(4-fluorophenyl)-5-methoxy-3-methyl-1-phenylpyrazole
CID 127028497
1-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 71287829
5-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-1-phenylpyrazole
CID 153435552
1-methyl-3-phenyl-5-(trifluoromethyl)benzene
CID 46315073
4-(4-tert-butylphenyl)-5-fluoro-1-phenyl-3-(trifluoromethyl)pyrazole
CID 169097302
4-fluoro-1,5-diphenyl-3-(trifluoromethyl)pyrazole
CID 10990409
ethyl 1,3-diphenyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 25243551
1-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene
CID 163216983
5-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326239

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-phenylpyrazole?
The IUPAC name of 4,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-phenylpyrazole (CID 102137364) is 4,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-phenylpyrazole.
What is the SMILES notation for 4,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-phenylpyrazole?
The canonical SMILES for 4,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-phenylpyrazole is Cc1nn(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-phenylpyrazole?
The InChIKey is LENFMUBKANCZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F12N2/c1-13-21(14-7-16(23(27,28)29)11-17(8-14)24(30,31)32)22(40(39-13)20-5-3-2-4-6-20)15-9-18(25(33,34)35)12-19(10-15)26(36,37)38/h2-12H,1H3.
What are the key properties of 4,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-phenylpyrazole?
4,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-phenylpyrazole has a molecular weight of 582.39 g/mol, XLogP of 9.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-phenylpyrazole is sourced from PubChem (CID 102137364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).