1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile

C13H12N4O3 — CID 63750664

IUPAC1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile
SMILESCc1ccc([N+](=O)[O-])c(Oc2c(C#N)c(C)nn2C)c1
InChIInChI=1S/C13H12N4O3/c1-8-4-5-11(17(18)19)12(6-8)20-13-10(7-14)9(2)15-16(13)3/h4-6H,1-3H3
InChIKeyZHBBBOPQWLKZJN-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.61
Rot. Bonds3

About 1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile

1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile (PubChem CID 63750664) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile
PubChem CID63750664
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile
SMILESCc1ccc([N+](=O)[O-])c(Oc2c(C#N)c(C)nn2C)c1
InChIInChI=1S/C13H12N4O3/c1-8-4-5-11(17(18)19)12(6-8)20-13-10(7-14)9(2)15-16(13)3/h4-6H,1-3H3
InChIKeyZHBBBOPQWLKZJN-UHFFFAOYSA-N
XLogP2.61
TPSA93.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.61
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'}

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Related Compounds

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-5-nitrophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 63991369
5-(2-amino-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 63758899
2,6-dimethyl-4-(5-methyl-2-nitrophenoxy)pyridine-3-carbonitrile
CID 81061226
1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carbonitrile
CID 63753195
5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile
CID 107928162
3-chloro-5-(5-methyl-2-nitrophenoxy)-1,2-thiazole-4-carbonitrile
CID 133426077
[1,3-dimethyl-5-(4-methyl-2-nitrophenoxy)pyrazol-4-yl]methanol
CID 61311454
1,3-dimethyl-4-(4-methyl-2-nitrophenoxy)-2,6-dioxopyrimidine-5-carbonitrile
CID 24605587
5-(4-amino-2-methoxyphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 55241332
5-(2-bromo-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 63758358

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile (CID 63750664) is 1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile is Cc1ccc([N+](=O)[O-])c(Oc2c(C#N)c(C)nn2C)c1.
What is the InChIKey of 1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile?
The InChIKey is ZHBBBOPQWLKZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-8-4-5-11(17(18)19)12(6-8)20-13-10(7-14)9(2)15-16(13)3/h4-6H,1-3H3.
What are the key properties of 1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile?
1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile has a molecular weight of 272.26 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile is sourced from PubChem (CID 63750664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).