2,3-difluoro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile

C13H12F2N4 — CID 107933491

IUPAC2,3-difluoro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile
SMILESCC(Cn1cccn1)Nc1ccc(C#N)c(F)c1F
InChIInChI=1S/C13H12F2N4/c1-9(8-19-6-2-5-17-19)18-11-4-3-10(7-16)12(14)13(11)15/h2-6,9,18H,8H2,1H3
InChIKeyBTNRAXDBMYJMEL-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.53
Rot. Bonds4

About 2,3-difluoro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile

2,3-difluoro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile (PubChem CID 107933491) has the molecular formula C13H12F2N4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2,3-difluoro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile
PubChem CID107933491
Molecular FormulaC13H12F2N4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2,3-difluoro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile
SMILESCC(Cn1cccn1)Nc1ccc(C#N)c(F)c1F
InChIInChI=1S/C13H12F2N4/c1-9(8-19-6-2-5-17-19)18-11-4-3-10(7-16)12(14)13(11)15/h2-6,9,18H,8H2,1H3
InChIKeyBTNRAXDBMYJMEL-UHFFFAOYSA-N
XLogP2.53
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile
CID 107276062
4-(1-pyrazol-1-ylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile
CID 61461152
2-bromo-3-fluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile
CID 107533388
2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzonitrile
CID 107933888
4-(3-ethylpentan-2-ylamino)-2,3-difluorobenzonitrile
CID 107933841
2,3-difluoro-4-(1-methylsulfinylpropan-2-ylamino)benzonitrile
CID 114017763
3-(4-cyano-2,3-difluoroanilino)butanamide
CID 107934186
4-bromo-N-(1-pyrazol-1-ylpropan-2-yl)-2-(trifluoromethyl)aniline
CID 65485763
5-fluoro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
CID 63672825
1-pyrazol-1-ylpropan-2-ylcyanamide
CID 62483495
8-fluoro-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]quinolin-4-amine
CID 99793009
2-methoxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile
CID 106787223

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile?
The IUPAC name of 2,3-difluoro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile (CID 107933491) is 2,3-difluoro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile?
The canonical SMILES for 2,3-difluoro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile is CC(Cn1cccn1)Nc1ccc(C#N)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile?
The InChIKey is BTNRAXDBMYJMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4/c1-9(8-19-6-2-5-17-19)18-11-4-3-10(7-16)12(14)13(11)15/h2-6,9,18H,8H2,1H3.
What are the key properties of 2,3-difluoro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile?
2,3-difluoro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile has a molecular weight of 262.26 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile is sourced from PubChem (CID 107933491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).