3-(4,5-dichloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile

C11H7Cl2N5O2 — CID 12888770

IUPAC3-(4,5-dichloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile
SMILESCn1cc(C#N)c(Nc2cc(Cl)c(Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H7Cl2N5O2/c1-17-5-6(4-14)11(16-17)15-9-2-7(12)8(13)3-10(9)18(19)20/h2-3,5H,1H3,(H,15,16)
InChIKeyCKJNJBKFNSHVAA-UHFFFAOYSA-N
MW312.12 g/mol
LogP3.25
Rot. Bonds3

About 3-(4,5-dichloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile

3-(4,5-dichloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile (PubChem CID 12888770) has the molecular formula C11H7Cl2N5O2 and a molecular weight of 312.12 g/mol. Its IUPAC name is 3-(4,5-dichloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(4,5-dichloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile
PubChem CID12888770
Molecular FormulaC11H7Cl2N5O2
Molecular Weight312.12 g/mol
Exact Mass311.00
IUPAC Name3-(4,5-dichloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile
SMILESCn1cc(C#N)c(Nc2cc(Cl)c(Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H7Cl2N5O2/c1-17-5-6(4-14)11(16-17)15-9-2-7(12)8(13)3-10(9)18(19)20/h2-3,5H,1H3,(H,15,16)
InChIKeyCKJNJBKFNSHVAA-UHFFFAOYSA-N
XLogP3.25
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 53.25
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 3-(4,5-dichloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile?
The IUPAC name of 3-(4,5-dichloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile (CID 12888770) is 3-(4,5-dichloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-(4,5-dichloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 3-(4,5-dichloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile is Cn1cc(C#N)c(Nc2cc(Cl)c(Cl)cc2[N+](=O)[O-])n1.
What is the InChIKey of 3-(4,5-dichloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile?
The InChIKey is CKJNJBKFNSHVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N5O2/c1-17-5-6(4-14)11(16-17)15-9-2-7(12)8(13)3-10(9)18(19)20/h2-3,5H,1H3,(H,15,16).
What are the key properties of 3-(4,5-dichloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile?
3-(4,5-dichloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile has a molecular weight of 312.12 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dichloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 12888770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).