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

C18H16ClN3O4 — CID 3105126

IUPAC[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone
SMILESCCC1=NN(C(=O)c2cccc([N+](=O)[O-])c2)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H16ClN3O4/c1-2-15-11-18(24,13-6-8-14(19)9-7-13)21(20-15)17(23)12-4-3-5-16(10-12)22(25)26/h3-10,24H,2,11H2,1H3
InChIKeyONALEILBEBSSML-UHFFFAOYSA-N
MW373.80 g/mol
LogP3.71
Rot. Bonds4

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

[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone (PubChem CID 3105126) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone
PubChem CID3105126
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC Name[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone
SMILESCCC1=NN(C(=O)c2cccc([N+](=O)[O-])c2)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H16ClN3O4/c1-2-15-11-18(24,13-6-8-14(19)9-7-13)21(20-15)17(23)12-4-3-5-16(10-12)22(25)26/h3-10,24H,2,11H2,1H3
InChIKeyONALEILBEBSSML-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone (CID 3105126) is [5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone is CCC1=NN(C(=O)c2cccc([N+](=O)[O-])c2)C(O)(c2ccc(Cl)cc2)C1.
What is the InChIKey of [5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is ONALEILBEBSSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c1-2-15-11-18(24,13-6-8-14(19)9-7-13)21(20-15)17(23)12-4-3-5-16(10-12)22(25)26/h3-10,24H,2,11H2,1H3.
What are the key properties of [5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone?
[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 373.80 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 3105126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).