5-amino-1-(2,4-dichloro-5-propan-2-yloxyphenyl)pyrazole-4-carbonitrile

C13H12Cl2N4O — CID 12952972

IUPAC5-amino-1-(2,4-dichloro-5-propan-2-yloxyphenyl)pyrazole-4-carbonitrile
SMILESCC(C)Oc1cc(-n2ncc(C#N)c2N)c(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2N4O/c1-7(2)20-12-4-11(9(14)3-10(12)15)19-13(17)8(5-16)6-18-19/h3-4,6-7H,17H2,1-2H3
InChIKeyFMBWYUICUVZHLU-UHFFFAOYSA-N
MW311.17 g/mol
LogP3.42
Rot. Bonds3

About 5-amino-1-(2,4-dichloro-5-propan-2-yloxyphenyl)pyrazole-4-carbonitrile

5-amino-1-(2,4-dichloro-5-propan-2-yloxyphenyl)pyrazole-4-carbonitrile (PubChem CID 12952972) has the molecular formula C13H12Cl2N4O and a molecular weight of 311.17 g/mol. Its IUPAC name is 5-amino-1-(2,4-dichloro-5-propan-2-yloxyphenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(2,4-dichloro-5-propan-2-yloxyphenyl)pyrazole-4-carbonitrile
PubChem CID12952972
Molecular FormulaC13H12Cl2N4O
Molecular Weight311.17 g/mol
Exact Mass310.04
IUPAC Name5-amino-1-(2,4-dichloro-5-propan-2-yloxyphenyl)pyrazole-4-carbonitrile
SMILESCC(C)Oc1cc(-n2ncc(C#N)c2N)c(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2N4O/c1-7(2)20-12-4-11(9(14)3-10(12)15)19-13(17)8(5-16)6-18-19/h3-4,6-7H,17H2,1-2H3
InChIKeyFMBWYUICUVZHLU-UHFFFAOYSA-N
XLogP3.42
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2,4-dichloro-5-propan-2-yloxyphenyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(2,4-dichloro-5-propan-2-yloxyphenyl)pyrazole-4-carbonitrile (CID 12952972) is 5-amino-1-(2,4-dichloro-5-propan-2-yloxyphenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(2,4-dichloro-5-propan-2-yloxyphenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(2,4-dichloro-5-propan-2-yloxyphenyl)pyrazole-4-carbonitrile is CC(C)Oc1cc(-n2ncc(C#N)c2N)c(Cl)cc1Cl.
What is the InChIKey of 5-amino-1-(2,4-dichloro-5-propan-2-yloxyphenyl)pyrazole-4-carbonitrile?
The InChIKey is FMBWYUICUVZHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O/c1-7(2)20-12-4-11(9(14)3-10(12)15)19-13(17)8(5-16)6-18-19/h3-4,6-7H,17H2,1-2H3.
What are the key properties of 5-amino-1-(2,4-dichloro-5-propan-2-yloxyphenyl)pyrazole-4-carbonitrile?
5-amino-1-(2,4-dichloro-5-propan-2-yloxyphenyl)pyrazole-4-carbonitrile has a molecular weight of 311.17 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2,4-dichloro-5-propan-2-yloxyphenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 12952972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).