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

C17H14ClN3O4 — CID 2885036

IUPAC[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
SMILESCC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H14ClN3O4/c1-11-10-17(23,13-4-6-14(18)7-5-13)20(19-11)16(22)12-2-8-15(9-3-12)21(24)25/h2-9,23H,10H2,1H3
InChIKeyGTMGRRRZDPZXAX-UHFFFAOYSA-N
MW359.77 g/mol
LogP3.32
Rot. Bonds3

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

[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone (PubChem CID 2885036) has the molecular formula C17H14ClN3O4 and a molecular weight of 359.77 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
PubChem CID2885036
Molecular FormulaC17H14ClN3O4
Molecular Weight359.77 g/mol
Exact Mass359.07
IUPAC Name[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
SMILESCC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H14ClN3O4/c1-11-10-17(23,13-4-6-14(18)7-5-13)20(19-11)16(22)12-2-8-15(9-3-12)21(24)25/h2-9,23H,10H2,1H3
InChIKeyGTMGRRRZDPZXAX-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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

1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 5347861
(3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone
CID 40513548
[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 1095421
[(5R)-3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 713961
(4-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 40581382
[(5S)-3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 797453
[(5S)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-phenylmethanone
CID 781848
[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 1142415
[(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
[(5S)-5-hydroxy-3-methyl-5-pyridin-4-yl-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
CID 768635
[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2,4-dihydroxyphenyl)methanone
CID 171982259

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone (CID 2885036) is [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone is CC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)C(O)(c2ccc(Cl)cc2)C1.
What is the InChIKey of [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is GTMGRRRZDPZXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4/c1-11-10-17(23,13-4-6-14(18)7-5-13)20(19-11)16(22)12-2-8-15(9-3-12)21(24)25/h2-9,23H,10H2,1H3.
What are the key properties of [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 359.77 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 2885036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).