(3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole

C22H18Cl2N2O — CID 7277243

IUPAC(3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
SMILESCOc1ccc(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H18Cl2N2O/c1-27-20-12-10-19(11-13-20)26-22(16-4-8-18(24)9-5-16)14-21(25-26)15-2-6-17(23)7-3-15/h2-13,22H,14H2,1H3/t22-/m0/s1
InChIKeyLLJVOKSVTINLIT-QFIPXVFZSA-N
MW397.31 g/mol
LogP6.36
Rot. Bonds4

About (3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole

(3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole (PubChem CID 7277243) has the molecular formula C22H18Cl2N2O and a molecular weight of 397.31 g/mol. Its IUPAC name is (3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
PubChem CID7277243
Molecular FormulaC22H18Cl2N2O
Molecular Weight397.31 g/mol
Exact Mass396.08
IUPAC Name(3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
SMILESCOc1ccc(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H18Cl2N2O/c1-27-20-12-10-19(11-13-20)26-22(16-4-8-18(24)9-5-16)14-21(25-26)15-2-6-17(23)7-3-15/h2-13,22H,14H2,1H3/t22-/m0/s1
InChIKeyLLJVOKSVTINLIT-QFIPXVFZSA-N
XLogP6.36
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.31
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 46502755
2-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 3144804
5-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 3142864
(3S)-3-(4-chlorophenyl)-2-(3-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7215001
(3S)-2-(3,4-dichlorophenyl)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazole
CID 26723226
N-(4-chlorophenyl)-1-[4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methanimine
CID 4262391
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 3142879
(3S)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7453358
(3R)-2-(4-chlorophenyl)-5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7453212
3-(4-chlorophenyl)-2-(2,3-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 46500935
4-[2,3-bis(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
CID 70518687
N-[[4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]aniline
CID 4197734

Frequently Asked Questions

What is the IUPAC name of (3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole?
The IUPAC name of (3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole (CID 7277243) is (3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole.
What is the SMILES notation for (3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole?
The canonical SMILES for (3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole is COc1ccc(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole?
The InChIKey is LLJVOKSVTINLIT-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H18Cl2N2O/c1-27-20-12-10-19(11-13-20)26-22(16-4-8-18(24)9-5-16)14-21(25-26)15-2-6-17(23)7-3-15/h2-13,22H,14H2,1H3/t22-/m0/s1.
What are the key properties of (3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole?
(3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole has a molecular weight of 397.31 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 7277243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).