2-[3-[4-(4-tert-butylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C28H25ClF6N2O — CID 142733661

IUPAC2-[3-[4-(4-tert-butylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC(C)(C)c1ccc(-c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C28H25ClF6N2O/c1-25(2,3)20-14-12-18(13-15-20)17-8-10-19(11-9-17)23-16-24(26(38,27(30,31)32)28(33,34)35)36-37(23)22-7-5-4-6-21(22)29/h4-15,23,38H,16H2,1-3H3
InChIKeySYTGOTAZPMVQKO-UHFFFAOYSA-N
MW554.96 g/mol
LogP8.47
Rot. Bonds4

About 2-[3-[4-(4-tert-butylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[3-[4-(4-tert-butylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 142733661) has the molecular formula C28H25ClF6N2O and a molecular weight of 554.96 g/mol. Its IUPAC name is 2-[3-[4-(4-tert-butylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[3-[4-(4-tert-butylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID142733661
Molecular FormulaC28H25ClF6N2O
Molecular Weight554.96 g/mol
Exact Mass554.16
IUPAC Name2-[3-[4-(4-tert-butylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC(C)(C)c1ccc(-c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C28H25ClF6N2O/c1-25(2,3)20-14-12-18(13-15-20)17-8-10-19(11-9-17)23-16-24(26(38,27(30,31)32)28(33,34)35)36-37(23)22-7-5-4-6-21(22)29/h4-15,23,38H,16H2,1-3H3
InChIKeySYTGOTAZPMVQKO-UHFFFAOYSA-N
XLogP8.47
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.96
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-chlorophenyl)-3-[4-(6-fluoro-3-pyridinyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118432119
2-[2-(2-chlorophenyl)-3-[4-(2-methoxypyrimidin-5-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118432093
4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylbenzenesulfonamide
CID 142733664
2-[2-(2-chlorophenyl)-3-[4-(2-propan-2-ylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 142733722
2-[2-(2-chlorophenyl)-3-[4-(4-fluoro-2-methylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 142733651
2-[3-[4-(2-amino-3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118431750
2-[2-(2-chlorophenyl)-3-[4-(2,4-dimethoxypyrimidin-5-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118432077
4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-carboxamide
CID 118431734
2-(2-chlorophenyl)-3-[4-(2-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole
CID 142733545
2-[2-(2-chlorophenyl)-3-[4-(3-ethoxyphenyl)-2-fluorophenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118431950
N-[1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]ethylidene]hydroxylamine
CID 131735964
2-[2-(2-chlorophenyl)-3-[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118431634

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-tert-butylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[3-[4-(4-tert-butylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 142733661) is 2-[3-[4-(4-tert-butylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[3-[4-(4-tert-butylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[3-[4-(4-tert-butylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CC(C)(C)c1ccc(-c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)cc1.
What is the InChIKey of 2-[3-[4-(4-tert-butylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is SYTGOTAZPMVQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF6N2O/c1-25(2,3)20-14-12-18(13-15-20)17-8-10-19(11-9-17)23-16-24(26(38,27(30,31)32)28(33,34)35)36-37(23)22-7-5-4-6-21(22)29/h4-15,23,38H,16H2,1-3H3.
What are the key properties of 2-[3-[4-(4-tert-butylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[3-[4-(4-tert-butylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 554.96 g/mol, XLogP of 8.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-tert-butylphenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 142733661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).