4-[(3S)-5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]benzoate

C24H21ClN3O2- — CID 7150383

IUPAC4-[(3S)-5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]benzoate
SMILESCN(C)c1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C24H22ClN3O2/c1-27(2)20-11-5-17(6-12-20)23-15-22(16-3-9-19(25)10-4-16)26-28(23)21-13-7-18(8-14-21)24(29)30/h3-14,23H,15H2,1-2H3,(H,29,30)/p-1/t23-/m0/s1
InChIKeyILBXQRTYZFWXCR-QHCPKHFHSA-M
MW418.90 g/mol
LogP4.13
Rot. Bonds5

About 4-[(3S)-5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]benzoate

4-[(3S)-5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]benzoate (PubChem CID 7150383) has the molecular formula C24H21ClN3O2- and a molecular weight of 418.90 g/mol. Its IUPAC name is 4-[(3S)-5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]benzoate.

Molecular Properties

Compound Name4-[(3S)-5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]benzoate
PubChem CID7150383
Molecular FormulaC24H21ClN3O2-
Molecular Weight418.90 g/mol
Exact Mass418.13
IUPAC Name4-[(3S)-5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]benzoate
SMILESCN(C)c1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C24H22ClN3O2/c1-27(2)20-11-5-17(6-12-20)23-15-22(16-3-9-19(25)10-4-16)26-28(23)21-13-7-18(8-14-21)24(29)30/h3-14,23H,15H2,1-2H3,(H,29,30)/p-1/t23-/m0/s1
InChIKeyILBXQRTYZFWXCR-QHCPKHFHSA-M
XLogP4.13
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[4-[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea
CID 90675523
4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-N,N-dimethylaniline
CID 2729182
2,3-bis(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole
CID 3142862
3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 46502755
(3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7277243
N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 7194736
4-[(3S)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
CID 7441627
(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7065390
N-[4-[(3S)-5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenyl]acetamide
CID 40539104
3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 3562515
4-[2,3-bis(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
CID 70518687
2-(4-bromophenyl)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole
CID 3144936

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]benzoate?
The IUPAC name of 4-[(3S)-5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]benzoate (CID 7150383) is 4-[(3S)-5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]benzoate.
What is the SMILES notation for 4-[(3S)-5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]benzoate?
The canonical SMILES for 4-[(3S)-5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]benzoate is CN(C)c1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(C(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[(3S)-5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]benzoate?
The InChIKey is ILBXQRTYZFWXCR-QHCPKHFHSA-M. The full InChI is InChI=1S/C24H22ClN3O2/c1-27(2)20-11-5-17(6-12-20)23-15-22(16-3-9-19(25)10-4-16)26-28(23)21-13-7-18(8-14-21)24(29)30/h3-14,23H,15H2,1-2H3,(H,29,30)/p-1/t23-/m0/s1.
What are the key properties of 4-[(3S)-5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]benzoate?
4-[(3S)-5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]benzoate has a molecular weight of 418.90 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]benzoate is sourced from PubChem (CID 7150383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).