5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile

C12H9ClFN3 — CID 63787754

IUPAC5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C#N
InChIInChI=1S/C12H9ClFN3/c1-8-11(6-15)12(13)17(16-8)7-9-2-4-10(14)5-3-9/h2-5H,7H2,1H3
InChIKeyPNHFIISUQFBQPA-UHFFFAOYSA-N
MW249.68 g/mol
LogP2.90
Rot. Bonds2

About 5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile

5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile (PubChem CID 63787754) has the molecular formula C12H9ClFN3 and a molecular weight of 249.68 g/mol. Its IUPAC name is 5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile
PubChem CID63787754
Molecular FormulaC12H9ClFN3
Molecular Weight249.68 g/mol
Exact Mass249.05
IUPAC Name5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C#N
InChIInChI=1S/C12H9ClFN3/c1-8-11(6-15)12(13)17(16-8)7-9-2-4-10(14)5-3-9/h2-5H,7H2,1H3
InChIKeyPNHFIISUQFBQPA-UHFFFAOYSA-N
XLogP2.90
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.68
LogP ≤ 52.90
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-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile?
The IUPAC name of 5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile (CID 63787754) is 5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile?
The canonical SMILES for 5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C#N.
What is the InChIKey of 5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile?
The InChIKey is PNHFIISUQFBQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3/c1-8-11(6-15)12(13)17(16-8)7-9-2-4-10(14)5-3-9/h2-5H,7H2,1H3.
What are the key properties of 5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile?
5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile has a molecular weight of 249.68 g/mol, XLogP of 2.90, 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-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 63787754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).