[(4R)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2R,3R)-2-methyl-3-phenyloxiran-2-yl]methanone

C19H17BrN2O2 — CID 1397764

IUPAC[(4R)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2R,3R)-2-methyl-3-phenyloxiran-2-yl]methanone
SMILESC[C@@]1(C(=O)C2=NNC[C@H]2c2ccc(Br)cc2)O[C@@H]1c1ccccc1
InChIInChI=1S/C19H17BrN2O2/c1-19(18(24-19)13-5-3-2-4-6-13)17(23)16-15(11-21-22-16)12-7-9-14(20)10-8-12/h2-10,15,18,21H,11H2,1H3/t15-,18+,19-/m0/s1
InChIKeyJYTSIWCJAPORSQ-IPELMVKDSA-N
MW385.26 g/mol
LogP3.59
Rot. Bonds4

About [(4R)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2R,3R)-2-methyl-3-phenyloxiran-2-yl]methanone

[(4R)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2R,3R)-2-methyl-3-phenyloxiran-2-yl]methanone (PubChem CID 1397764) has the molecular formula C19H17BrN2O2 and a molecular weight of 385.26 g/mol. Its IUPAC name is [(4R)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2R,3R)-2-methyl-3-phenyloxiran-2-yl]methanone.

Molecular Properties

Compound Name[(4R)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2R,3R)-2-methyl-3-phenyloxiran-2-yl]methanone
PubChem CID1397764
Molecular FormulaC19H17BrN2O2
Molecular Weight385.26 g/mol
Exact Mass384.05
IUPAC Name[(4R)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2R,3R)-2-methyl-3-phenyloxiran-2-yl]methanone
SMILESC[C@@]1(C(=O)C2=NNC[C@H]2c2ccc(Br)cc2)O[C@@H]1c1ccccc1
InChIInChI=1S/C19H17BrN2O2/c1-19(18(24-19)13-5-3-2-4-6-13)17(23)16-15(11-21-22-16)12-7-9-14(20)10-8-12/h2-10,15,18,21H,11H2,1H3/t15-,18+,19-/m0/s1
InChIKeyJYTSIWCJAPORSQ-IPELMVKDSA-N
XLogP3.59
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2R,3R)-2-methyl-3-phenyloxiran-2-yl]methanone?
The IUPAC name of [(4R)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2R,3R)-2-methyl-3-phenyloxiran-2-yl]methanone (CID 1397764) is [(4R)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2R,3R)-2-methyl-3-phenyloxiran-2-yl]methanone.
What is the SMILES notation for [(4R)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2R,3R)-2-methyl-3-phenyloxiran-2-yl]methanone?
The canonical SMILES for [(4R)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2R,3R)-2-methyl-3-phenyloxiran-2-yl]methanone is C[C@@]1(C(=O)C2=NNC[C@H]2c2ccc(Br)cc2)O[C@@H]1c1ccccc1.
What is the InChIKey of [(4R)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2R,3R)-2-methyl-3-phenyloxiran-2-yl]methanone?
The InChIKey is JYTSIWCJAPORSQ-IPELMVKDSA-N. The full InChI is InChI=1S/C19H17BrN2O2/c1-19(18(24-19)13-5-3-2-4-6-13)17(23)16-15(11-21-22-16)12-7-9-14(20)10-8-12/h2-10,15,18,21H,11H2,1H3/t15-,18+,19-/m0/s1.
What are the key properties of [(4R)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2R,3R)-2-methyl-3-phenyloxiran-2-yl]methanone?
[(4R)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2R,3R)-2-methyl-3-phenyloxiran-2-yl]methanone has a molecular weight of 385.26 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-[(2R,3R)-2-methyl-3-phenyloxiran-2-yl]methanone is sourced from PubChem (CID 1397764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).