5-amino-1-(3,4-dichlorophenyl)-3-[ethyl(methyl)amino]pyrazole-4-carbonitrile

C13H13Cl2N5 — CID 102795386

IUPAC5-amino-1-(3,4-dichlorophenyl)-3-[ethyl(methyl)amino]pyrazole-4-carbonitrile
SMILESCCN(C)c1nn(-c2ccc(Cl)c(Cl)c2)c(N)c1C#N
InChIInChI=1S/C13H13Cl2N5/c1-3-19(2)13-9(7-16)12(17)20(18-13)8-4-5-10(14)11(15)6-8/h4-6H,3,17H2,1-2H3
InChIKeyQYVXFZRHVWSMQB-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.09
Rot. Bonds3

About 5-amino-1-(3,4-dichlorophenyl)-3-[ethyl(methyl)amino]pyrazole-4-carbonitrile

5-amino-1-(3,4-dichlorophenyl)-3-[ethyl(methyl)amino]pyrazole-4-carbonitrile (PubChem CID 102795386) has the molecular formula C13H13Cl2N5 and a molecular weight of 310.19 g/mol. Its IUPAC name is 5-amino-1-(3,4-dichlorophenyl)-3-[ethyl(methyl)amino]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(3,4-dichlorophenyl)-3-[ethyl(methyl)amino]pyrazole-4-carbonitrile
PubChem CID102795386
Molecular FormulaC13H13Cl2N5
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name5-amino-1-(3,4-dichlorophenyl)-3-[ethyl(methyl)amino]pyrazole-4-carbonitrile
SMILESCCN(C)c1nn(-c2ccc(Cl)c(Cl)c2)c(N)c1C#N
InChIInChI=1S/C13H13Cl2N5/c1-3-19(2)13-9(7-16)12(17)20(18-13)8-4-5-10(14)11(15)6-8/h4-6H,3,17H2,1-2H3
InChIKeyQYVXFZRHVWSMQB-UHFFFAOYSA-N
XLogP3.09
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3,4-dichlorophenyl)-3-[ethyl(methyl)amino]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(3,4-dichlorophenyl)-3-[ethyl(methyl)amino]pyrazole-4-carbonitrile (CID 102795386) is 5-amino-1-(3,4-dichlorophenyl)-3-[ethyl(methyl)amino]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(3,4-dichlorophenyl)-3-[ethyl(methyl)amino]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(3,4-dichlorophenyl)-3-[ethyl(methyl)amino]pyrazole-4-carbonitrile is CCN(C)c1nn(-c2ccc(Cl)c(Cl)c2)c(N)c1C#N.
What is the InChIKey of 5-amino-1-(3,4-dichlorophenyl)-3-[ethyl(methyl)amino]pyrazole-4-carbonitrile?
The InChIKey is QYVXFZRHVWSMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N5/c1-3-19(2)13-9(7-16)12(17)20(18-13)8-4-5-10(14)11(15)6-8/h4-6H,3,17H2,1-2H3.
What are the key properties of 5-amino-1-(3,4-dichlorophenyl)-3-[ethyl(methyl)amino]pyrazole-4-carbonitrile?
5-amino-1-(3,4-dichlorophenyl)-3-[ethyl(methyl)amino]pyrazole-4-carbonitrile has a molecular weight of 310.19 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3,4-dichlorophenyl)-3-[ethyl(methyl)amino]pyrazole-4-carbonitrile is sourced from PubChem (CID 102795386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).