5-[3-(2-acetyl-3-fluoro-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile

C16H18FN5O — CID 71924561

IUPAC5-[3-(2-acetyl-3-fluoro-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile
SMILESCC(=O)c1c(F)cccc1N(C)CCCc1[nH]nc(N)c1C#N
InChIInChI=1S/C16H18FN5O/c1-10(23)15-12(17)5-3-7-14(15)22(2)8-4-6-13-11(9-18)16(19)21-20-13/h3,5,7H,4,6,8H2,1-2H3,(H3,19,20,21)
InChIKeyLZNHYGGQNXJRDA-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.27
Rot. Bonds6

About 5-[3-(2-acetyl-3-fluoro-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile

5-[3-(2-acetyl-3-fluoro-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile (PubChem CID 71924561) has the molecular formula C16H18FN5O and a molecular weight of 315.35 g/mol. Its IUPAC name is 5-[3-(2-acetyl-3-fluoro-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(2-acetyl-3-fluoro-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile
PubChem CID71924561
Molecular FormulaC16H18FN5O
Molecular Weight315.35 g/mol
Exact Mass315.15
IUPAC Name5-[3-(2-acetyl-3-fluoro-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile
SMILESCC(=O)c1c(F)cccc1N(C)CCCc1[nH]nc(N)c1C#N
InChIInChI=1S/C16H18FN5O/c1-10(23)15-12(17)5-3-7-14(15)22(2)8-4-6-13-11(9-18)16(19)21-20-13/h3,5,7H,4,6,8H2,1-2H3,(H3,19,20,21)
InChIKeyLZNHYGGQNXJRDA-UHFFFAOYSA-N
XLogP2.27
TPSA98.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-acetyl-3-fluoro-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-[3-(2-acetyl-3-fluoro-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile (CID 71924561) is 5-[3-(2-acetyl-3-fluoro-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(2-acetyl-3-fluoro-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-[3-(2-acetyl-3-fluoro-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile is CC(=O)c1c(F)cccc1N(C)CCCc1[nH]nc(N)c1C#N.
What is the InChIKey of 5-[3-(2-acetyl-3-fluoro-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile?
The InChIKey is LZNHYGGQNXJRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O/c1-10(23)15-12(17)5-3-7-14(15)22(2)8-4-6-13-11(9-18)16(19)21-20-13/h3,5,7H,4,6,8H2,1-2H3,(H3,19,20,21).
What are the key properties of 5-[3-(2-acetyl-3-fluoro-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile?
5-[3-(2-acetyl-3-fluoro-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile has a molecular weight of 315.35 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-acetyl-3-fluoro-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 71924561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).