5-amino-3-(4-fluoro-3-methylanilino)-1-methylpyrazole-4-carbonitrile

C12H12FN5 — CID 3782110

IUPAC5-amino-3-(4-fluoro-3-methylanilino)-1-methylpyrazole-4-carbonitrile
SMILESCc1cc(Nc2nn(C)c(N)c2C#N)ccc1F
InChIInChI=1S/C12H12FN5/c1-7-5-8(3-4-10(7)13)16-12-9(6-14)11(15)18(2)17-12/h3-5H,15H2,1-2H3,(H,16,17)
InChIKeyHQUJUMKOAQQZMO-UHFFFAOYSA-N
MW245.26 g/mol
LogP2.07
Rot. Bonds2

About 5-amino-3-(4-fluoro-3-methylanilino)-1-methylpyrazole-4-carbonitrile

5-amino-3-(4-fluoro-3-methylanilino)-1-methylpyrazole-4-carbonitrile (PubChem CID 3782110) has the molecular formula C12H12FN5 and a molecular weight of 245.26 g/mol. Its IUPAC name is 5-amino-3-(4-fluoro-3-methylanilino)-1-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-fluoro-3-methylanilino)-1-methylpyrazole-4-carbonitrile
PubChem CID3782110
Molecular FormulaC12H12FN5
Molecular Weight245.26 g/mol
Exact Mass245.11
IUPAC Name5-amino-3-(4-fluoro-3-methylanilino)-1-methylpyrazole-4-carbonitrile
SMILESCc1cc(Nc2nn(C)c(N)c2C#N)ccc1F
InChIInChI=1S/C12H12FN5/c1-7-5-8(3-4-10(7)13)16-12-9(6-14)11(15)18(2)17-12/h3-5H,15H2,1-2H3,(H,16,17)
InChIKeyHQUJUMKOAQQZMO-UHFFFAOYSA-N
XLogP2.07
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-fluoro-3-methylanilino)-1-methylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-fluoro-3-methylanilino)-1-methylpyrazole-4-carbonitrile (CID 3782110) is 5-amino-3-(4-fluoro-3-methylanilino)-1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-fluoro-3-methylanilino)-1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-fluoro-3-methylanilino)-1-methylpyrazole-4-carbonitrile is Cc1cc(Nc2nn(C)c(N)c2C#N)ccc1F.
What is the InChIKey of 5-amino-3-(4-fluoro-3-methylanilino)-1-methylpyrazole-4-carbonitrile?
The InChIKey is HQUJUMKOAQQZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5/c1-7-5-8(3-4-10(7)13)16-12-9(6-14)11(15)18(2)17-12/h3-5H,15H2,1-2H3,(H,16,17).
What are the key properties of 5-amino-3-(4-fluoro-3-methylanilino)-1-methylpyrazole-4-carbonitrile?
5-amino-3-(4-fluoro-3-methylanilino)-1-methylpyrazole-4-carbonitrile has a molecular weight of 245.26 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-fluoro-3-methylanilino)-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 3782110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).