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

C17H14ClN3O4 — CID 1095421

IUPAC[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
SMILESC[C@@]1(O)CC(c2ccc(Cl)cc2)=NN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14ClN3O4/c1-17(23)10-15(11-2-6-13(18)7-3-11)19-20(17)16(22)12-4-8-14(9-5-12)21(24)25/h2-9,23H,10H2,1H3/t17-/m1/s1
InChIKeyAXKCRIJNCDDLJP-QGZVFWFLSA-N
MW359.77 g/mol
LogP3.21
Rot. Bonds3

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

[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone (PubChem CID 1095421) has the molecular formula C17H14ClN3O4 and a molecular weight of 359.77 g/mol. Its IUPAC name is [(5R)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
PubChem CID1095421
Molecular FormulaC17H14ClN3O4
Molecular Weight359.77 g/mol
Exact Mass359.07
IUPAC Name[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
SMILESC[C@@]1(O)CC(c2ccc(Cl)cc2)=NN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14ClN3O4/c1-17(23)10-15(11-2-6-13(18)7-3-11)19-20(17)16(22)12-4-8-14(9-5-12)21(24)25/h2-9,23H,10H2,1H3/t17-/m1/s1
InChIKeyAXKCRIJNCDDLJP-QGZVFWFLSA-N
XLogP3.21
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 53.21
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

[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 2885036
[(5R)-5-hydroxy-5-methyl-3-phenyl-4H-pyrazol-1-yl]-phenylmethanone
CID 51426988
[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylphenyl)methanone
CID 2916640
5-hydroxy-3-(4-nitrophenyl)-5-(trichloromethyl)-4H-pyrazole-1-carboxamide
CID 15422050
[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
CID 26779191
[(5R)-5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 1369065
[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 7302769
(4-chlorophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone
CID 71203505
[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 45133809
[(5R)-3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 713961
[(5S)-3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 797453
1-chloro-4-nitrobenzene;ethane
CID 90737802

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [(5R)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone (CID 1095421) is [(5R)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [(5R)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [(5R)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone is C[C@@]1(O)CC(c2ccc(Cl)cc2)=NN1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(5R)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is AXKCRIJNCDDLJP-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H14ClN3O4/c1-17(23)10-15(11-2-6-13(18)7-3-11)19-20(17)16(22)12-4-8-14(9-5-12)21(24)25/h2-9,23H,10H2,1H3/t17-/m1/s1.
What are the key properties of [(5R)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 359.77 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 1095421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).