1-[(3S)-5-(4-bromophenyl)-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

C17H13BrCl2N2O — CID 7092301

IUPAC1-[(3S)-5-(4-bromophenyl)-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13BrCl2N2O/c1-10(23)22-17(14-7-6-13(19)8-15(14)20)9-16(21-22)11-2-4-12(18)5-3-11/h2-8,17H,9H2,1H3/t17-/m0/s1
InChIKeyLIDFMEIPDYRRIT-KRWDZBQOSA-N
MW412.11 g/mol
LogP5.45
Rot. Bonds2

About 1-[(3S)-5-(4-bromophenyl)-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[(3S)-5-(4-bromophenyl)-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 7092301) has the molecular formula C17H13BrCl2N2O and a molecular weight of 412.11 g/mol. Its IUPAC name is 1-[(3S)-5-(4-bromophenyl)-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-5-(4-bromophenyl)-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID7092301
Molecular FormulaC17H13BrCl2N2O
Molecular Weight412.11 g/mol
Exact Mass409.96
IUPAC Name1-[(3S)-5-(4-bromophenyl)-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13BrCl2N2O/c1-10(23)22-17(14-7-6-13(19)8-15(14)20)9-16(21-22)11-2-4-12(18)5-3-11/h2-8,17H,9H2,1H3/t17-/m0/s1
InChIKeyLIDFMEIPDYRRIT-KRWDZBQOSA-N
XLogP5.45
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.11
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-3-(2,4-dichlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 949988
4-[3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3693011
1-[3-(4-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 2878901
1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 14741508
1-[(3S)-5-(4-bromophenyl)-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 96534001
1-[5-(4-bromophenyl)-3-(1-methylindol-3-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3649891
[2-[2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
CID 2942272
4-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-N-(2,4-dichlorophenyl)-4-oxobutanamide
CID 7123093
[2-[(3S)-2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
CID 40806082
1-[5-(4-bromophenyl)-3-[3-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazol-2-yl]ethanone
CID 74538862
N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide
CID 10770059
1-[(3S)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97352504

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(4-bromophenyl)-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3S)-5-(4-bromophenyl)-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 7092301) is 1-[(3S)-5-(4-bromophenyl)-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3S)-5-(4-bromophenyl)-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3S)-5-(4-bromophenyl)-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(3S)-5-(4-bromophenyl)-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is LIDFMEIPDYRRIT-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H13BrCl2N2O/c1-10(23)22-17(14-7-6-13(19)8-15(14)20)9-16(21-22)11-2-4-12(18)5-3-11/h2-8,17H,9H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-5-(4-bromophenyl)-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3S)-5-(4-bromophenyl)-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 412.11 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-(4-bromophenyl)-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 7092301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).