2-fluoro-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzonitrile

C15H17FN4 — CID 62318042

IUPAC2-fluoro-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzonitrile
SMILESCC(C)c1nn(C)cc1CNc1ccc(F)c(C#N)c1
InChIInChI=1S/C15H17FN4/c1-10(2)15-12(9-20(3)19-15)8-18-13-4-5-14(16)11(6-13)7-17/h4-6,9-10,18H,8H2,1-3H3
InChIKeyPSPPCKOOXKDEEM-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.17
Rot. Bonds4

About 2-fluoro-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzonitrile

2-fluoro-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzonitrile (PubChem CID 62318042) has the molecular formula C15H17FN4 and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-fluoro-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzonitrile
PubChem CID62318042
Molecular FormulaC15H17FN4
Molecular Weight272.33 g/mol
Exact Mass272.14
IUPAC Name2-fluoro-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzonitrile
SMILESCC(C)c1nn(C)cc1CNc1ccc(F)c(C#N)c1
InChIInChI=1S/C15H17FN4/c1-10(2)15-12(9-20(3)19-15)8-18-13-4-5-14(16)11(6-13)7-17/h4-6,9-10,18H,8H2,1-3H3
InChIKeyPSPPCKOOXKDEEM-UHFFFAOYSA-N
XLogP3.17
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-methylsulfanylaniline
CID 43759218
3-bromo-4-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 55201550
2-amino-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112668286
5-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 115990125
2-fluoro-5-(2-methylpropylamino)benzonitrile
CID 62316780
2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 62318189
3-N,3-N,4-trimethyl-1-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]benzene-1,3-diamine
CID 115376869
2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]benzonitrile
CID 55058112
4-fluoro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzoic acid
CID 43787612
2-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-3H-benzimidazol-5-amine
CID 43791200
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-methylaniline
CID 82686795
2-fluoro-5-[(4-fluoro-3-methylphenyl)methylamino]benzonitrile
CID 55057726

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 2-fluoro-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzonitrile (CID 62318042) is 2-fluoro-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzonitrile is CC(C)c1nn(C)cc1CNc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzonitrile?
The InChIKey is PSPPCKOOXKDEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4/c1-10(2)15-12(9-20(3)19-15)8-18-13-4-5-14(16)11(6-13)7-17/h4-6,9-10,18H,8H2,1-3H3.
What are the key properties of 2-fluoro-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzonitrile?
2-fluoro-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzonitrile has a molecular weight of 272.33 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 62318042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).