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

C13H10Cl2FN3 — CID 79149404

IUPAC5-chloro-1-(4-chloro-3-fluorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile
SMILESCC(C)c1nn(-c2ccc(Cl)c(F)c2)c(Cl)c1C#N
InChIInChI=1S/C13H10Cl2FN3/c1-7(2)12-9(6-17)13(15)19(18-12)8-3-4-10(14)11(16)5-8/h3-5,7H,1-2H3
InChIKeySQVKNULWIDGATN-UHFFFAOYSA-N
MW298.15 g/mol
LogP4.31
Rot. Bonds2

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

5-chloro-1-(4-chloro-3-fluorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile (PubChem CID 79149404) has the molecular formula C13H10Cl2FN3 and a molecular weight of 298.15 g/mol. Its IUPAC name is 5-chloro-1-(4-chloro-3-fluorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-1-(4-chloro-3-fluorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile
PubChem CID79149404
Molecular FormulaC13H10Cl2FN3
Molecular Weight298.15 g/mol
Exact Mass297.02
IUPAC Name5-chloro-1-(4-chloro-3-fluorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile
SMILESCC(C)c1nn(-c2ccc(Cl)c(F)c2)c(Cl)c1C#N
InChIInChI=1S/C13H10Cl2FN3/c1-7(2)12-9(6-17)13(15)19(18-12)8-3-4-10(14)11(16)5-8/h3-5,7H,1-2H3
InChIKeySQVKNULWIDGATN-UHFFFAOYSA-N
XLogP4.31
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(4-chloro-3-fluorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile?
The IUPAC name of 5-chloro-1-(4-chloro-3-fluorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile (CID 79149404) is 5-chloro-1-(4-chloro-3-fluorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-1-(4-chloro-3-fluorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile?
The canonical SMILES for 5-chloro-1-(4-chloro-3-fluorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile is CC(C)c1nn(-c2ccc(Cl)c(F)c2)c(Cl)c1C#N.
What is the InChIKey of 5-chloro-1-(4-chloro-3-fluorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile?
The InChIKey is SQVKNULWIDGATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FN3/c1-7(2)12-9(6-17)13(15)19(18-12)8-3-4-10(14)11(16)5-8/h3-5,7H,1-2H3.
What are the key properties of 5-chloro-1-(4-chloro-3-fluorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile?
5-chloro-1-(4-chloro-3-fluorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile has a molecular weight of 298.15 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(4-chloro-3-fluorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 79149404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).