(2S)-1-[(4S)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-(dimethylamino)-2-hydroxy-2-methylpropan-1-one

C15H20BrN3O2 — CID 7725000

IUPAC(2S)-1-[(4S)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-(dimethylamino)-2-hydroxy-2-methylpropan-1-one
SMILESCN(C)C[C@](C)(O)C(=O)C1=NNC[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C15H20BrN3O2/c1-15(21,9-19(2)3)14(20)13-12(8-17-18-13)10-4-6-11(16)7-5-10/h4-7,12,17,21H,8-9H2,1-3H3/t12-,15+/m1/s1
InChIKeyKPWVDHUUNYVIEQ-DOMZBBRYSA-N
MW354.25 g/mol
LogP1.37
Rot. Bonds5

About (2S)-1-[(4S)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-(dimethylamino)-2-hydroxy-2-methylpropan-1-one

(2S)-1-[(4S)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-(dimethylamino)-2-hydroxy-2-methylpropan-1-one (PubChem CID 7725000) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is (2S)-1-[(4S)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-(dimethylamino)-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(4S)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-(dimethylamino)-2-hydroxy-2-methylpropan-1-one
PubChem CID7725000
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name(2S)-1-[(4S)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-(dimethylamino)-2-hydroxy-2-methylpropan-1-one
SMILESCN(C)C[C@](C)(O)C(=O)C1=NNC[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C15H20BrN3O2/c1-15(21,9-19(2)3)14(20)13-12(8-17-18-13)10-4-6-11(16)7-5-10/h4-7,12,17,21H,8-9H2,1-3H3/t12-,15+/m1/s1
InChIKeyKPWVDHUUNYVIEQ-DOMZBBRYSA-N
XLogP1.37
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(4R)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2R,3R)-2-methyl-3-phenyloxiran-2-yl]methanone
CID 1397764
3-(dimethylamino)-2-hydroxy-2-methyl-1-phenylpropan-1-one
CID 20547331
4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzamide
CID 113322189
[(2S,3S)-2,3-dimethyloxiran-2-yl]-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone
CID 11901280
1-(4-bromophenyl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]butan-1-one
CID 79389968
1-[(4-bromophenyl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 103838978
furan-2-yl-[4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]methanone
CID 3159762
[2-(4-bromophenyl)cyclopropyl]-tert-butylcarbamic acid
CID 67320053
4-(4-bromophenyl)-3-methylidenepyrrolidin-2-one
CID 24905923
4-(4-bromo-N-methylanilino)-3,3-dimethylbutanoic acid
CID 115220259
5-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]pyridine-2-carboxamide
CID 103840031
3-(4-bromophenoxy)-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]propanamide
CID 103839832

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4S)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-(dimethylamino)-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of (2S)-1-[(4S)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-(dimethylamino)-2-hydroxy-2-methylpropan-1-one (CID 7725000) is (2S)-1-[(4S)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-(dimethylamino)-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for (2S)-1-[(4S)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-(dimethylamino)-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for (2S)-1-[(4S)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-(dimethylamino)-2-hydroxy-2-methylpropan-1-one is CN(C)C[C@](C)(O)C(=O)C1=NNC[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of (2S)-1-[(4S)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-(dimethylamino)-2-hydroxy-2-methylpropan-1-one?
The InChIKey is KPWVDHUUNYVIEQ-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-15(21,9-19(2)3)14(20)13-12(8-17-18-13)10-4-6-11(16)7-5-10/h4-7,12,17,21H,8-9H2,1-3H3/t12-,15+/m1/s1.
What are the key properties of (2S)-1-[(4S)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-(dimethylamino)-2-hydroxy-2-methylpropan-1-one?
(2S)-1-[(4S)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-(dimethylamino)-2-hydroxy-2-methylpropan-1-one has a molecular weight of 354.25 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4S)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-(dimethylamino)-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 7725000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).