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

C17H14ClN3O4 — CID 3100399

IUPAC[3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
SMILESCC1(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
InChIKeyAXKCRIJNCDDLJP-UHFFFAOYSA-N
MW359.77 g/mol
LogP3.21
Rot. Bonds3

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

[3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone (PubChem CID 3100399) has the molecular formula C17H14ClN3O4 and a molecular weight of 359.77 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
PubChem CID3100399
Molecular FormulaC17H14ClN3O4
Molecular Weight359.77 g/mol
Exact Mass359.07
IUPAC Name[3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
SMILESCC1(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
InChIKeyAXKCRIJNCDDLJP-UHFFFAOYSA-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

3-ethyl-1-(4-nitrobenzoyl)-5-phenyl-4,5-dihydro-1H-pyrazol-5-ol
CID 2857862
[3-(3,4-Dichloro-phenyl)-5,6-dihydro-4H-pyridazin-1-yl]-(4-nitro-phenyl)-methanone
CID 10068202
[3-(4-Chloro-phenyl)-5,6-dihydro-4H-pyridazin-1-yl]-(4-nitro-phenyl)-methanone
CID 10831262
(4-chlorophenyl)-[5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2884201
3-(4-chlorophenyl)-1-[4-(dimethylamino)benzoyl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2916789
[5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 2858901
[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 6615353
1-(4-chlorobenzoyl)-3-(3-nitrophenyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2884613
5-Butyl-2-(4-nitrobenzoyl)-3-(trifluoromethyl)-4H-pyrazol-3-OL
CID 3123725
(4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3-nitrophenyl)methylene]pyrazol-3-one
CID 5467425
5-(4-Chlorophenyl)-3-ethyl-1-(3-nitrobenzoyl)-4,5-dihydro-1H-pyrazol-5-OL
CID 3105126
[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl](3-nitrophenyl)methanone
CID 3123616

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone (CID 3100399) is [3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone is CC1(O)CC(c2ccc(Cl)cc2)=NN1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is AXKCRIJNCDDLJP-UHFFFAOYSA-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.
What are the key properties of [3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
[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 [3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 3100399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).