(3S)-2-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole

C25H23Cl2FN2 — CID 7104178

IUPAC(3S)-2-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole
SMILESCC(C)(C)c1ccc(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H23Cl2FN2/c1-25(2,3)17-6-11-20(12-7-17)30-24(21-13-8-18(26)14-22(21)27)15-23(29-30)16-4-9-19(28)10-5-16/h4-14,24H,15H2,1-3H3/t24-/m0/s1
InChIKeyWHORTNKROLTZLD-DEOSSOPVSA-N
MW441.38 g/mol
LogP7.79
Rot. Bonds3

About (3S)-2-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole

(3S)-2-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole (PubChem CID 7104178) has the molecular formula C25H23Cl2FN2 and a molecular weight of 441.38 g/mol. Its IUPAC name is (3S)-2-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3S)-2-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole
PubChem CID7104178
Molecular FormulaC25H23Cl2FN2
Molecular Weight441.38 g/mol
Exact Mass440.12
IUPAC Name(3S)-2-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole
SMILESCC(C)(C)c1ccc(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H23Cl2FN2/c1-25(2,3)17-6-11-20(12-7-17)30-24(21-13-8-18(26)14-22(21)27)15-23(29-30)16-4-9-19(28)10-5-16/h4-14,24H,15H2,1-3H3/t24-/m0/s1
InChIKeyWHORTNKROLTZLD-DEOSSOPVSA-N
XLogP7.79
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.38
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole
CID 3091732
(3S)-2-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazole
CID 7104195
2-(4-bromophenyl)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole
CID 3144936
2-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 3144804
9-chloro-5-(2,4-dichlorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3131207
(3R)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
CID 7290383
2-(4-chlorophenyl)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazole
CID 3142841
(3R)-2-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7482196
(3S)-3-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2-fluorophenyl)-3,4-dihydropyrazole
CID 7720074
2-(3-bromophenyl)-3-(2-chlorophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole
CID 3142858
(3S)-3-(4-chlorophenyl)-2-(3-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7215001
(3S)-3,5-bis(4-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
CID 7209562

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole?
The IUPAC name of (3S)-2-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole (CID 7104178) is (3S)-2-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole.
What is the SMILES notation for (3S)-2-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole?
The canonical SMILES for (3S)-2-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole is CC(C)(C)c1ccc(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (3S)-2-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole?
The InChIKey is WHORTNKROLTZLD-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23Cl2FN2/c1-25(2,3)17-6-11-20(12-7-17)30-24(21-13-8-18(26)14-22(21)27)15-23(29-30)16-4-9-19(28)10-5-16/h4-14,24H,15H2,1-3H3/t24-/m0/s1.
What are the key properties of (3S)-2-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole?
(3S)-2-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole has a molecular weight of 441.38 g/mol, XLogP of 7.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 7104178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).