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

C14H12N4O3S — CID 846020

IUPAC4,5-dimethyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1C
InChIInChI=1S/C14H12N4O3S/c1-8-9(2)16-17(13(8)19)14-15-12(7-22-14)10-4-3-5-11(6-10)18(20)21/h3-7,16H,1-2H3
InChIKeyHLMSNQZZJAMDED-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.81
Rot. Bonds3

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

4,5-dimethyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one (PubChem CID 846020) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is 4,5-dimethyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4,5-dimethyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
PubChem CID846020
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name4,5-dimethyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1C
InChIInChI=1S/C14H12N4O3S/c1-8-9(2)16-17(13(8)19)14-15-12(7-22-14)10-4-3-5-11(6-10)18(20)21/h3-7,16H,1-2H3
InChIKeyHLMSNQZZJAMDED-UHFFFAOYSA-N
XLogP2.81
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.81
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 4,5-dimethyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
The IUPAC name of 4,5-dimethyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one (CID 846020) is 4,5-dimethyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 4,5-dimethyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
The canonical SMILES for 4,5-dimethyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one is Cc1[nH]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
The InChIKey is HLMSNQZZJAMDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c1-8-9(2)16-17(13(8)19)14-15-12(7-22-14)10-4-3-5-11(6-10)18(20)21/h3-7,16H,1-2H3.
What are the key properties of 4,5-dimethyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
4,5-dimethyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one has a molecular weight of 316.34 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 846020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).