4-[(3S)-2-(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline

C23H21BrClN3 — CID 27001119

IUPAC4-[(3S)-2-(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H21BrClN3/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(24)8-14-21/h3-14,23H,15H2,1-2H3/t23-/m0/s1
InChIKeyNRVUKHWBDNXCEG-QHCPKHFHSA-N
MW454.80 g/mol
LogP6.52
Rot. Bonds4

About 4-[(3S)-2-(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline

4-[(3S)-2-(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline (PubChem CID 27001119) has the molecular formula C23H21BrClN3 and a molecular weight of 454.80 g/mol. Its IUPAC name is 4-[(3S)-2-(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(3S)-2-(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
PubChem CID27001119
Molecular FormulaC23H21BrClN3
Molecular Weight454.80 g/mol
Exact Mass453.06
IUPAC Name4-[(3S)-2-(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H21BrClN3/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(24)8-14-21/h3-14,23H,15H2,1-2H3/t23-/m0/s1
InChIKeyNRVUKHWBDNXCEG-QHCPKHFHSA-N
XLogP6.52
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.80
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-2-(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[(3S)-2-(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline (CID 27001119) is 4-[(3S)-2-(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(3S)-2-(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(3S)-2-(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline is CN(C)c1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[(3S)-2-(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?
The InChIKey is NRVUKHWBDNXCEG-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21BrClN3/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(24)8-14-21/h3-14,23H,15H2,1-2H3/t23-/m0/s1.
What are the key properties of 4-[(3S)-2-(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?
4-[(3S)-2-(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline has a molecular weight of 454.80 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-2-(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 27001119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).