1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone

C18H16ClN3O4 — CID 5347861

IUPAC1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
SMILESCC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H16ClN3O4/c1-12-11-18(24,14-4-6-15(19)7-5-14)21(20-12)17(23)10-13-2-8-16(9-3-13)22(25)26/h2-9,24H,10-11H2,1H3
InChIKeyYBXDNQUCJAFDPP-UHFFFAOYSA-N
MW373.80 g/mol
LogP3.24
Rot. Bonds4

About 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone

1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone (PubChem CID 5347861) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
PubChem CID5347861
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC Name1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
SMILESCC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H16ClN3O4/c1-12-11-18(24,14-4-6-15(19)7-5-14)21(20-12)17(23)10-13-2-8-16(9-3-13)22(25)26/h2-9,24H,10-11H2,1H3
InChIKeyYBXDNQUCJAFDPP-UHFFFAOYSA-N
XLogP3.24
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 53.24
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
1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone
CID 1275752
1-[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 1005103
(3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone
CID 40513548
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 5155659
2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870850
1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 25276931
1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 1368244
5-methyl-2-(4-nitrophenyl)-3-phenyl-4H-pyrazol-3-ol
CID 86185538
[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(2,4-dihydroxyphenyl)methanone
CID 171982259
1-[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 1050391
1-[(5S)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 1159448

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone (CID 5347861) is 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone is CC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone?
The InChIKey is YBXDNQUCJAFDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c1-12-11-18(24,14-4-6-15(19)7-5-14)21(20-12)17(23)10-13-2-8-16(9-3-13)22(25)26/h2-9,24H,10-11H2,1H3.
What are the key properties of 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone?
1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone has a molecular weight of 373.80 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 5347861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).