1-[(3S)-3,5-bis(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-(diethylamino)propan-1-one

C22H25Br2N3O — CID 97099478

IUPAC1-[(3S)-3,5-bis(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-(diethylamino)propan-1-one
SMILESCCN(CC)CCC(=O)N1N=C(c2cccc(Br)c2)C[C@H]1c1cccc(Br)c1
InChIInChI=1S/C22H25Br2N3O/c1-3-26(4-2)12-11-22(28)27-21(17-8-6-10-19(24)14-17)15-20(25-27)16-7-5-9-18(23)13-16/h5-10,13-14,21H,3-4,11-12,15H2,1-2H3/t21-/m0/s1
InChIKeySEDMCMKNSSIVQA-NRFANRHFSA-N
MW507.27 g/mol
LogP5.62
Rot. Bonds7

About 1-[(3S)-3,5-bis(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-(diethylamino)propan-1-one

1-[(3S)-3,5-bis(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-(diethylamino)propan-1-one (PubChem CID 97099478) has the molecular formula C22H25Br2N3O and a molecular weight of 507.27 g/mol. Its IUPAC name is 1-[(3S)-3,5-bis(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-(diethylamino)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3,5-bis(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-(diethylamino)propan-1-one
PubChem CID97099478
Molecular FormulaC22H25Br2N3O
Molecular Weight507.27 g/mol
Exact Mass505.04
IUPAC Name1-[(3S)-3,5-bis(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-(diethylamino)propan-1-one
SMILESCCN(CC)CCC(=O)N1N=C(c2cccc(Br)c2)C[C@H]1c1cccc(Br)c1
InChIInChI=1S/C22H25Br2N3O/c1-3-26(4-2)12-11-22(28)27-21(17-8-6-10-19(24)14-17)15-20(25-27)16-7-5-9-18(23)13-16/h5-10,13-14,21H,3-4,11-12,15H2,1-2H3/t21-/m0/s1
InChIKeySEDMCMKNSSIVQA-NRFANRHFSA-N
XLogP5.62
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.27
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(diethylamino)-1-[(3R)-5-(furan-2-yl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 99798482
1-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 100766450
4-[3-(3-bromophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 155554669
1-[3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-3-methylbutan-1-one
CID 86807245
[(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-chlorophenyl)methanone
CID 97072160
2-(diethylamino)-1-[(3R)-5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228415
3-(diethylamino)-1-[(3S)-5-(furan-2-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 97182951
4-[(3R)-5-(3-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97032359
5-[(3R)-5-(3-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 100655131
1-[(3S)-3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1211650
3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 46246093
(3S)-3-(3-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 97062367

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3,5-bis(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-(diethylamino)propan-1-one?
The IUPAC name of 1-[(3S)-3,5-bis(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-(diethylamino)propan-1-one (CID 97099478) is 1-[(3S)-3,5-bis(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-(diethylamino)propan-1-one.
What is the SMILES notation for 1-[(3S)-3,5-bis(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-(diethylamino)propan-1-one?
The canonical SMILES for 1-[(3S)-3,5-bis(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-(diethylamino)propan-1-one is CCN(CC)CCC(=O)N1N=C(c2cccc(Br)c2)C[C@H]1c1cccc(Br)c1.
What is the InChIKey of 1-[(3S)-3,5-bis(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-(diethylamino)propan-1-one?
The InChIKey is SEDMCMKNSSIVQA-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25Br2N3O/c1-3-26(4-2)12-11-22(28)27-21(17-8-6-10-19(24)14-17)15-20(25-27)16-7-5-9-18(23)13-16/h5-10,13-14,21H,3-4,11-12,15H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-[(3S)-3,5-bis(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-(diethylamino)propan-1-one?
1-[(3S)-3,5-bis(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-(diethylamino)propan-1-one has a molecular weight of 507.27 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3,5-bis(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-(diethylamino)propan-1-one is sourced from PubChem (CID 97099478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).