3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]benzonitrile

C15H14F2N4 — CID 133281061

IUPAC3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]benzonitrile
SMILESCn1cc(C2CCCN2c2c(F)cc(C#N)cc2F)cn1
InChIInChI=1S/C15H14F2N4/c1-20-9-11(8-19-20)14-3-2-4-21(14)15-12(16)5-10(7-18)6-13(15)17/h5-6,8-9,14H,2-4H2,1H3
InChIKeyBITYCHPZJVMJMB-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.91
Rot. Bonds2

About 3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]benzonitrile

3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]benzonitrile (PubChem CID 133281061) has the molecular formula C15H14F2N4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]benzonitrile
PubChem CID133281061
Molecular FormulaC15H14F2N4
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]benzonitrile
SMILESCn1cc(C2CCCN2c2c(F)cc(C#N)cc2F)cn1
InChIInChI=1S/C15H14F2N4/c1-20-9-11(8-19-20)14-3-2-4-21(14)15-12(16)5-10(7-18)6-13(15)17/h5-6,8-9,14H,2-4H2,1H3
InChIKeyBITYCHPZJVMJMB-UHFFFAOYSA-N
XLogP2.91
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95327863
4-fluoro-3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95326235
4-(2-cyclopentylpyrrolidin-1-yl)-3,5-difluorobenzonitrile
CID 81282970
5-fluoro-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]pyridine
CID 100759611
3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95311248
4-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole
CID 133378926
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzonitrile
CID 79929567
2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanamine
CID 51619077
3-fluoro-4-(2-phenylpyrrolidin-1-yl)benzonitrile
CID 133333698
2,4-bis[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]quinazoline
CID 133281049
2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 95569651
3,5-difluoro-4-(1-oxo-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile
CID 22748336

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]benzonitrile (CID 133281061) is 3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]benzonitrile is Cn1cc(C2CCCN2c2c(F)cc(C#N)cc2F)cn1.
What is the InChIKey of 3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is BITYCHPZJVMJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4/c1-20-9-11(8-19-20)14-3-2-4-21(14)15-12(16)5-10(7-18)6-13(15)17/h5-6,8-9,14H,2-4H2,1H3.
What are the key properties of 3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]benzonitrile?
3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 288.30 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 133281061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).