2-[(1-tert-butylpyrazol-4-yl)amino]-6-fluorobenzonitrile

C14H15FN4 — CID 52855545

IUPAC2-[(1-tert-butylpyrazol-4-yl)amino]-6-fluorobenzonitrile
SMILESCC(C)(C)n1cc(Nc2cccc(F)c2C#N)cn1
InChIInChI=1S/C14H15FN4/c1-14(2,3)19-9-10(8-17-19)18-13-6-4-5-12(15)11(13)7-16/h4-6,8-9,18H,1-3H3
InChIKeyUSWWEFYHANEIRS-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.39
Rot. Bonds2

About 2-[(1-tert-butylpyrazol-4-yl)amino]-6-fluorobenzonitrile

2-[(1-tert-butylpyrazol-4-yl)amino]-6-fluorobenzonitrile (PubChem CID 52855545) has the molecular formula C14H15FN4 and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-[(1-tert-butylpyrazol-4-yl)amino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(1-tert-butylpyrazol-4-yl)amino]-6-fluorobenzonitrile
PubChem CID52855545
Molecular FormulaC14H15FN4
Molecular Weight258.30 g/mol
Exact Mass258.13
IUPAC Name2-[(1-tert-butylpyrazol-4-yl)amino]-6-fluorobenzonitrile
SMILESCC(C)(C)n1cc(Nc2cccc(F)c2C#N)cn1
InChIInChI=1S/C14H15FN4/c1-14(2,3)19-9-10(8-17-19)18-13-6-4-5-12(15)11(13)7-16/h4-6,8-9,18H,1-3H3
InChIKeyUSWWEFYHANEIRS-UHFFFAOYSA-N
XLogP3.39
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-[(1-methylpyrazol-4-yl)amino]benzonitrile
CID 78916028
2-(3-chloro-4-fluoroanilino)-6-fluorobenzonitrile
CID 78911086
2-[[5-(ethylamino)-3-pyridinyl]amino]-6-fluorobenzonitrile
CID 104533044
2-(4-acetylanilino)-6-fluorobenzonitrile
CID 15041456
2-(4-aminoanilino)-6-fluorobenzonitrile
CID 43580495
2-fluoro-6-[(2-methyl-2-phenylpropyl)amino]benzonitrile
CID 32809400
2-fluoro-6-[[1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]pyrazol-4-yl]amino]benzonitrile
CID 95322980
2-fluoro-6-(3-hydroxyanilino)benzonitrile
CID 82242626
2-(3-chloro-4-cyanoanilino)-6-fluorobenzonitrile
CID 62946987
2-fluoro-6-(3-propan-2-ylanilino)benzonitrile
CID 78910919
2-fluoro-6-[[6-(methylamino)-2-pyridinyl]amino]benzonitrile
CID 80792103
2-(2-cyanoanilino)-6-fluorobenzonitrile
CID 43580771

Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butylpyrazol-4-yl)amino]-6-fluorobenzonitrile?
The IUPAC name of 2-[(1-tert-butylpyrazol-4-yl)amino]-6-fluorobenzonitrile (CID 52855545) is 2-[(1-tert-butylpyrazol-4-yl)amino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(1-tert-butylpyrazol-4-yl)amino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(1-tert-butylpyrazol-4-yl)amino]-6-fluorobenzonitrile is CC(C)(C)n1cc(Nc2cccc(F)c2C#N)cn1.
What is the InChIKey of 2-[(1-tert-butylpyrazol-4-yl)amino]-6-fluorobenzonitrile?
The InChIKey is USWWEFYHANEIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4/c1-14(2,3)19-9-10(8-17-19)18-13-6-4-5-12(15)11(13)7-16/h4-6,8-9,18H,1-3H3.
What are the key properties of 2-[(1-tert-butylpyrazol-4-yl)amino]-6-fluorobenzonitrile?
2-[(1-tert-butylpyrazol-4-yl)amino]-6-fluorobenzonitrile has a molecular weight of 258.30 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butylpyrazol-4-yl)amino]-6-fluorobenzonitrile is sourced from PubChem (CID 52855545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).