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

C13H12ClN3 — CID 82294958

IUPAC1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonitrile
SMILESCC(C)c1c(C#N)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3/c1-9(2)13-10(7-15)8-16-17(13)12-5-3-11(14)4-6-12/h3-6,8-9H,1-2H3
InChIKeyPFXLJOZSEWFBSV-UHFFFAOYSA-N
MW245.71 g/mol
LogP3.52
Rot. Bonds2

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

1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonitrile (PubChem CID 82294958) has the molecular formula C13H12ClN3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonitrile
PubChem CID82294958
Molecular FormulaC13H12ClN3
Molecular Weight245.71 g/mol
Exact Mass245.07
IUPAC Name1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonitrile
SMILESCC(C)c1c(C#N)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3/c1-9(2)13-10(7-15)8-16-17(13)12-5-3-11(14)4-6-12/h3-6,8-9H,1-2H3
InChIKeyPFXLJOZSEWFBSV-UHFFFAOYSA-N
XLogP3.52
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonitrile?
The IUPAC name of 1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonitrile (CID 82294958) is 1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonitrile?
The canonical SMILES for 1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonitrile is CC(C)c1c(C#N)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonitrile?
The InChIKey is PFXLJOZSEWFBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3/c1-9(2)13-10(7-15)8-16-17(13)12-5-3-11(14)4-6-12/h3-6,8-9H,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonitrile?
1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonitrile has a molecular weight of 245.71 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 82294958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).