5-chloro-1-(3-chlorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile

C13H11Cl2N3 — CID 63788951

IUPAC5-chloro-1-(3-chlorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile
SMILESCC(C)c1nn(-c2cccc(Cl)c2)c(Cl)c1C#N
InChIInChI=1S/C13H11Cl2N3/c1-8(2)12-11(7-16)13(15)18(17-12)10-5-3-4-9(14)6-10/h3-6,8H,1-2H3
InChIKeyLFVPMYGLXABVOA-UHFFFAOYSA-N
MW280.16 g/mol
LogP4.17
Rot. Bonds2

About 5-chloro-1-(3-chlorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile

5-chloro-1-(3-chlorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile (PubChem CID 63788951) has the molecular formula C13H11Cl2N3 and a molecular weight of 280.16 g/mol. Its IUPAC name is 5-chloro-1-(3-chlorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-1-(3-chlorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile
PubChem CID63788951
Molecular FormulaC13H11Cl2N3
Molecular Weight280.16 g/mol
Exact Mass279.03
IUPAC Name5-chloro-1-(3-chlorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile
SMILESCC(C)c1nn(-c2cccc(Cl)c2)c(Cl)c1C#N
InChIInChI=1S/C13H11Cl2N3/c1-8(2)12-11(7-16)13(15)18(17-12)10-5-3-4-9(14)6-10/h3-6,8H,1-2H3
InChIKeyLFVPMYGLXABVOA-UHFFFAOYSA-N
XLogP4.17
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3-chlorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile?
The IUPAC name of 5-chloro-1-(3-chlorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile (CID 63788951) is 5-chloro-1-(3-chlorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-1-(3-chlorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile?
The canonical SMILES for 5-chloro-1-(3-chlorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile is CC(C)c1nn(-c2cccc(Cl)c2)c(Cl)c1C#N.
What is the InChIKey of 5-chloro-1-(3-chlorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile?
The InChIKey is LFVPMYGLXABVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3/c1-8(2)12-11(7-16)13(15)18(17-12)10-5-3-4-9(14)6-10/h3-6,8H,1-2H3.
What are the key properties of 5-chloro-1-(3-chlorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile?
5-chloro-1-(3-chlorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile has a molecular weight of 280.16 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3-chlorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 63788951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).