(3S,4S)-3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl chloride

C15H10BrCl3N2OS — CID 87698782

IUPAC(3S,4S)-3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl chloride
SMILESC[C@@H]1C(C(=O)Cl)=NN(c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(Br)s1
InChIInChI=1S/C15H10BrCl3N2OS/c1-7-13(15(19)22)20-21(10-3-2-8(17)6-9(10)18)14(7)11-4-5-12(16)23-11/h2-7,14H,1H3/t7-,14+/m1/s1
InChIKeyXWWBXZLPSHAEGY-UOWDBTKRSA-N
MW452.59 g/mol
LogP6.14
Rot. Bonds3

About (3S,4S)-3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl chloride

(3S,4S)-3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl chloride (PubChem CID 87698782) has the molecular formula C15H10BrCl3N2OS and a molecular weight of 452.59 g/mol. Its IUPAC name is (3S,4S)-3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name(3S,4S)-3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl chloride
PubChem CID87698782
Molecular FormulaC15H10BrCl3N2OS
Molecular Weight452.59 g/mol
Exact Mass449.88
IUPAC Name(3S,4S)-3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl chloride
SMILESC[C@@H]1C(C(=O)Cl)=NN(c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(Br)s1
InChIInChI=1S/C15H10BrCl3N2OS/c1-7-13(15(19)22)20-21(10-3-2-8(17)6-9(10)18)14(7)11-4-5-12(16)23-11/h2-7,14H,1H3/t7-,14+/m1/s1
InChIKeyXWWBXZLPSHAEGY-UOWDBTKRSA-N
XLogP6.14
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl chloride?
The IUPAC name of (3S,4S)-3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl chloride (CID 87698782) is (3S,4S)-3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl chloride.
What is the SMILES notation for (3S,4S)-3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl chloride?
The canonical SMILES for (3S,4S)-3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl chloride is C[C@@H]1C(C(=O)Cl)=NN(c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(Br)s1.
What is the InChIKey of (3S,4S)-3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl chloride?
The InChIKey is XWWBXZLPSHAEGY-UOWDBTKRSA-N. The full InChI is InChI=1S/C15H10BrCl3N2OS/c1-7-13(15(19)22)20-21(10-3-2-8(17)6-9(10)18)14(7)11-4-5-12(16)23-11/h2-7,14H,1H3/t7-,14+/m1/s1.
What are the key properties of (3S,4S)-3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl chloride?
(3S,4S)-3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl chloride has a molecular weight of 452.59 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl chloride is sourced from PubChem (CID 87698782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).