4-[5-amino-4-(3,3-difluorocyclobutyl)-1-propan-2-ylpyrazol-3-yl]benzonitrile

C17H18F2N4 — CID 59504885

IUPAC4-[5-amino-4-(3,3-difluorocyclobutyl)-1-propan-2-ylpyrazol-3-yl]benzonitrile
SMILESCC(C)n1nc(-c2ccc(C#N)cc2)c(C2CC(F)(F)C2)c1N
InChIInChI=1S/C17H18F2N4/c1-10(2)23-16(21)14(13-7-17(18,19)8-13)15(22-23)12-5-3-11(9-20)4-6-12/h3-6,10,13H,7-8,21H2,1-2H3
InChIKeyDYTOFBOWTQIMFF-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.10
Rot. Bonds3

About 4-[5-amino-4-(3,3-difluorocyclobutyl)-1-propan-2-ylpyrazol-3-yl]benzonitrile

4-[5-amino-4-(3,3-difluorocyclobutyl)-1-propan-2-ylpyrazol-3-yl]benzonitrile (PubChem CID 59504885) has the molecular formula C17H18F2N4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[5-amino-4-(3,3-difluorocyclobutyl)-1-propan-2-ylpyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-amino-4-(3,3-difluorocyclobutyl)-1-propan-2-ylpyrazol-3-yl]benzonitrile
PubChem CID59504885
Molecular FormulaC17H18F2N4
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name4-[5-amino-4-(3,3-difluorocyclobutyl)-1-propan-2-ylpyrazol-3-yl]benzonitrile
SMILESCC(C)n1nc(-c2ccc(C#N)cc2)c(C2CC(F)(F)C2)c1N
InChIInChI=1S/C17H18F2N4/c1-10(2)23-16(21)14(13-7-17(18,19)8-13)15(22-23)12-5-3-11(9-20)4-6-12/h3-6,10,13H,7-8,21H2,1-2H3
InChIKeyDYTOFBOWTQIMFF-UHFFFAOYSA-N
XLogP4.10
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-4-(3,3-difluorocyclobutyl)-1-propan-2-ylpyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[5-amino-4-(3,3-difluorocyclobutyl)-1-propan-2-ylpyrazol-3-yl]benzonitrile (CID 59504885) is 4-[5-amino-4-(3,3-difluorocyclobutyl)-1-propan-2-ylpyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-amino-4-(3,3-difluorocyclobutyl)-1-propan-2-ylpyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-amino-4-(3,3-difluorocyclobutyl)-1-propan-2-ylpyrazol-3-yl]benzonitrile is CC(C)n1nc(-c2ccc(C#N)cc2)c(C2CC(F)(F)C2)c1N.
What is the InChIKey of 4-[5-amino-4-(3,3-difluorocyclobutyl)-1-propan-2-ylpyrazol-3-yl]benzonitrile?
The InChIKey is DYTOFBOWTQIMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4/c1-10(2)23-16(21)14(13-7-17(18,19)8-13)15(22-23)12-5-3-11(9-20)4-6-12/h3-6,10,13H,7-8,21H2,1-2H3.
What are the key properties of 4-[5-amino-4-(3,3-difluorocyclobutyl)-1-propan-2-ylpyrazol-3-yl]benzonitrile?
4-[5-amino-4-(3,3-difluorocyclobutyl)-1-propan-2-ylpyrazol-3-yl]benzonitrile has a molecular weight of 316.36 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-4-(3,3-difluorocyclobutyl)-1-propan-2-ylpyrazol-3-yl]benzonitrile is sourced from PubChem (CID 59504885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).