5-(2-chloro-5-nitrophenoxy)-1,3-dimethylpyrazole-4-carbonitrile

C12H9ClN4O3 — CID 63991369

IUPAC5-(2-chloro-5-nitrophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(Oc2cc([N+](=O)[O-])ccc2Cl)c1C#N
InChIInChI=1S/C12H9ClN4O3/c1-7-9(6-14)12(16(2)15-7)20-11-5-8(17(18)19)3-4-10(11)13/h3-5H,1-2H3
InChIKeyCGWIBEMPGWGVHG-UHFFFAOYSA-N
MW292.68 g/mol
LogP2.95
Rot. Bonds3

About 5-(2-chloro-5-nitrophenoxy)-1,3-dimethylpyrazole-4-carbonitrile

5-(2-chloro-5-nitrophenoxy)-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 63991369) has the molecular formula C12H9ClN4O3 and a molecular weight of 292.68 g/mol. Its IUPAC name is 5-(2-chloro-5-nitrophenoxy)-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-chloro-5-nitrophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID63991369
Molecular FormulaC12H9ClN4O3
Molecular Weight292.68 g/mol
Exact Mass292.04
IUPAC Name5-(2-chloro-5-nitrophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(Oc2cc([N+](=O)[O-])ccc2Cl)c1C#N
InChIInChI=1S/C12H9ClN4O3/c1-7-9(6-14)12(16(2)15-7)20-11-5-8(17(18)19)3-4-10(11)13/h3-5H,1-2H3
InChIKeyCGWIBEMPGWGVHG-UHFFFAOYSA-N
XLogP2.95
TPSA93.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.68
LogP ≤ 52.95
H-Bond Donors ≤ 50
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'}

Analyze 5-(2-chloro-5-nitrophenoxy)-1,3-dimethylpyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carbonitrile
CID 63753195
1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile
CID 63750664
1,3-dimethyl-5-(3-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile
CID 63751156
5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 55243677
5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 61031664
4-(chloromethyl)-5-(2-methoxy-5-nitrophenoxy)-1,3-dimethylpyrazole
CID 61031939
methyl (2S)-2-[2,4-dichloro-5-(4-cyano-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate
CID 86638232
4-(bromomethyl)-1,3-dimethyl-5-(2-methyl-5-nitrophenoxy)pyrazole
CID 107088106
5-(2-amino-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 63758899
[5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 62111459
5-(4-amino-2-methoxyphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 55241332
5-(2-amino-6-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 107717831

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-5-nitrophenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(2-chloro-5-nitrophenoxy)-1,3-dimethylpyrazole-4-carbonitrile (CID 63991369) is 5-(2-chloro-5-nitrophenoxy)-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(2-chloro-5-nitrophenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(2-chloro-5-nitrophenoxy)-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(Oc2cc([N+](=O)[O-])ccc2Cl)c1C#N.
What is the InChIKey of 5-(2-chloro-5-nitrophenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is CGWIBEMPGWGVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O3/c1-7-9(6-14)12(16(2)15-7)20-11-5-8(17(18)19)3-4-10(11)13/h3-5H,1-2H3.
What are the key properties of 5-(2-chloro-5-nitrophenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
5-(2-chloro-5-nitrophenoxy)-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 292.68 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-5-nitrophenoxy)-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 63991369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).