(3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone

C17H14BrN3O4 — CID 40513548

IUPAC(3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2cccc(Br)c2)[C@](O)(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H14BrN3O4/c1-11-10-17(23,13-5-7-15(8-6-13)21(24)25)20(19-11)16(22)12-3-2-4-14(18)9-12/h2-9,23H,10H2,1H3/t17-/m1/s1
InChIKeySQEHZCPXWDYZGV-QGZVFWFLSA-N
MW404.22 g/mol
LogP3.42
Rot. Bonds3

About (3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone

(3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone (PubChem CID 40513548) has the molecular formula C17H14BrN3O4 and a molecular weight of 404.22 g/mol. Its IUPAC name is (3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone
PubChem CID40513548
Molecular FormulaC17H14BrN3O4
Molecular Weight404.22 g/mol
Exact Mass403.02
IUPAC Name(3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2cccc(Br)c2)[C@](O)(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H14BrN3O4/c1-11-10-17(23,13-5-7-15(8-6-13)21(24)25)20(19-11)16(22)12-3-2-4-14(18)9-12/h2-9,23H,10H2,1H3/t17-/m1/s1
InChIKeySQEHZCPXWDYZGV-QGZVFWFLSA-N
XLogP3.42
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-bromophenyl)-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3113617
[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 2885036
[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(3-hydroxyphenyl)methanone
CID 780777
(3-bromophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1097285
[(5S)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-phenylmethanone
CID 781848
(4-bromophenyl)-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)methanone
CID 2884136
[(5R)-5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 1387345
[(5S)-5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 1387344
[(5R)-3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 713961
[(5R)-5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 7169181
methyl (5R)-1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate
CID 1368104
1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 5347861

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone (CID 40513548) is (3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2cccc(Br)c2)[C@](O)(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is SQEHZCPXWDYZGV-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H14BrN3O4/c1-11-10-17(23,13-5-7-15(8-6-13)21(24)25)20(19-11)16(22)12-3-2-4-14(18)9-12/h2-9,23H,10H2,1H3/t17-/m1/s1.
What are the key properties of (3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone?
(3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 404.22 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 40513548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).