N-(3,5-dichloroanilino)-2-(3,5-dimethylpyrazol-1-yl)-2-oxoethanimidoyl cyanide

C14H11Cl2N5O — CID 1491176

IUPACN-(3,5-dichloroanilino)-2-(3,5-dimethylpyrazol-1-yl)-2-oxoethanimidoyl cyanide
SMILESCc1cc(C)n(C(=O)C(C#N)=NNc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C14H11Cl2N5O/c1-8-3-9(2)21(20-8)14(22)13(7-17)19-18-12-5-10(15)4-11(16)6-12/h3-6,18H,1-2H3
InChIKeyFKLPICSKIBQBSQ-UHFFFAOYSA-N
MW336.18 g/mol
LogP3.44
Rot. Bonds3

About N-(3,5-dichloroanilino)-2-(3,5-dimethylpyrazol-1-yl)-2-oxoethanimidoyl cyanide

N-(3,5-dichloroanilino)-2-(3,5-dimethylpyrazol-1-yl)-2-oxoethanimidoyl cyanide (PubChem CID 1491176) has the molecular formula C14H11Cl2N5O and a molecular weight of 336.18 g/mol. Its IUPAC name is N-(3,5-dichloroanilino)-2-(3,5-dimethylpyrazol-1-yl)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound NameN-(3,5-dichloroanilino)-2-(3,5-dimethylpyrazol-1-yl)-2-oxoethanimidoyl cyanide
PubChem CID1491176
Molecular FormulaC14H11Cl2N5O
Molecular Weight336.18 g/mol
Exact Mass335.03
IUPAC NameN-(3,5-dichloroanilino)-2-(3,5-dimethylpyrazol-1-yl)-2-oxoethanimidoyl cyanide
SMILESCc1cc(C)n(C(=O)C(C#N)=NNc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C14H11Cl2N5O/c1-8-3-9(2)21(20-8)14(22)13(7-17)19-18-12-5-10(15)4-11(16)6-12/h3-6,18H,1-2H3
InChIKeyFKLPICSKIBQBSQ-UHFFFAOYSA-N
XLogP3.44
TPSA83.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-(3,5-dichloroanilino)-2-(3,5-dimethylpyrazol-1-yl)-2-oxoethanimidoyl cyanide?
The IUPAC name of N-(3,5-dichloroanilino)-2-(3,5-dimethylpyrazol-1-yl)-2-oxoethanimidoyl cyanide (CID 1491176) is N-(3,5-dichloroanilino)-2-(3,5-dimethylpyrazol-1-yl)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for N-(3,5-dichloroanilino)-2-(3,5-dimethylpyrazol-1-yl)-2-oxoethanimidoyl cyanide?
The canonical SMILES for N-(3,5-dichloroanilino)-2-(3,5-dimethylpyrazol-1-yl)-2-oxoethanimidoyl cyanide is Cc1cc(C)n(C(=O)C(C#N)=NNc2cc(Cl)cc(Cl)c2)n1.
What is the InChIKey of N-(3,5-dichloroanilino)-2-(3,5-dimethylpyrazol-1-yl)-2-oxoethanimidoyl cyanide?
The InChIKey is FKLPICSKIBQBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N5O/c1-8-3-9(2)21(20-8)14(22)13(7-17)19-18-12-5-10(15)4-11(16)6-12/h3-6,18H,1-2H3.
What are the key properties of N-(3,5-dichloroanilino)-2-(3,5-dimethylpyrazol-1-yl)-2-oxoethanimidoyl cyanide?
N-(3,5-dichloroanilino)-2-(3,5-dimethylpyrazol-1-yl)-2-oxoethanimidoyl cyanide has a molecular weight of 336.18 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloroanilino)-2-(3,5-dimethylpyrazol-1-yl)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 1491176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).