4-ethyl-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one

C15H14N4O3S — CID 846022

IUPAC4-ethyl-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
SMILESCCc1c(C)[nH]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1=O
InChIInChI=1S/C15H14N4O3S/c1-3-12-9(2)17-18(14(12)20)15-16-13(8-23-15)10-5-4-6-11(7-10)19(21)22/h4-8,17H,3H2,1-2H3
InChIKeyBHFPQBJNRAMXFX-UHFFFAOYSA-N
MW330.37 g/mol
LogP3.07
Rot. Bonds4

About 4-ethyl-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one

4-ethyl-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one (PubChem CID 846022) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 4-ethyl-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
PubChem CID846022
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name4-ethyl-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
SMILESCCc1c(C)[nH]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1=O
InChIInChI=1S/C15H14N4O3S/c1-3-12-9(2)17-18(14(12)20)15-16-13(8-23-15)10-5-4-6-11(7-10)19(21)22/h4-8,17H,3H2,1-2H3
InChIKeyBHFPQBJNRAMXFX-UHFFFAOYSA-N
XLogP3.07
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-ethyl-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
The IUPAC name of 4-ethyl-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one (CID 846022) is 4-ethyl-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-ethyl-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
The canonical SMILES for 4-ethyl-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one is CCc1c(C)[nH]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1=O.
What is the InChIKey of 4-ethyl-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
The InChIKey is BHFPQBJNRAMXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-3-12-9(2)17-18(14(12)20)15-16-13(8-23-15)10-5-4-6-11(7-10)19(21)22/h4-8,17H,3H2,1-2H3.
What are the key properties of 4-ethyl-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
4-ethyl-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one has a molecular weight of 330.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 846022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).