1-[4-(4-chloropyrazol-1-yl)-3,5-difluorophenyl]butan-2-amine

C13H14ClF2N3 — CID 55235650

IUPAC1-[4-(4-chloropyrazol-1-yl)-3,5-difluorophenyl]butan-2-amine
SMILESCCC(N)Cc1cc(F)c(-n2cc(Cl)cn2)c(F)c1
InChIInChI=1S/C13H14ClF2N3/c1-2-10(17)3-8-4-11(15)13(12(16)5-8)19-7-9(14)6-18-19/h4-7,10H,2-3,17H2,1H3
InChIKeyWRIPVGDDXCEPOY-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.08
Rot. Bonds4

About 1-[4-(4-chloropyrazol-1-yl)-3,5-difluorophenyl]butan-2-amine

1-[4-(4-chloropyrazol-1-yl)-3,5-difluorophenyl]butan-2-amine (PubChem CID 55235650) has the molecular formula C13H14ClF2N3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 1-[4-(4-chloropyrazol-1-yl)-3,5-difluorophenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-(4-chloropyrazol-1-yl)-3,5-difluorophenyl]butan-2-amine
PubChem CID55235650
Molecular FormulaC13H14ClF2N3
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name1-[4-(4-chloropyrazol-1-yl)-3,5-difluorophenyl]butan-2-amine
SMILESCCC(N)Cc1cc(F)c(-n2cc(Cl)cn2)c(F)c1
InChIInChI=1S/C13H14ClF2N3/c1-2-10(17)3-8-4-11(15)13(12(16)5-8)19-7-9(14)6-18-19/h4-7,10H,2-3,17H2,1H3
InChIKeyWRIPVGDDXCEPOY-UHFFFAOYSA-N
XLogP3.08
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloropyrazol-1-yl)-3,5-difluorophenyl]butan-2-amine?
The IUPAC name of 1-[4-(4-chloropyrazol-1-yl)-3,5-difluorophenyl]butan-2-amine (CID 55235650) is 1-[4-(4-chloropyrazol-1-yl)-3,5-difluorophenyl]butan-2-amine.
What is the SMILES notation for 1-[4-(4-chloropyrazol-1-yl)-3,5-difluorophenyl]butan-2-amine?
The canonical SMILES for 1-[4-(4-chloropyrazol-1-yl)-3,5-difluorophenyl]butan-2-amine is CCC(N)Cc1cc(F)c(-n2cc(Cl)cn2)c(F)c1.
What is the InChIKey of 1-[4-(4-chloropyrazol-1-yl)-3,5-difluorophenyl]butan-2-amine?
The InChIKey is WRIPVGDDXCEPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N3/c1-2-10(17)3-8-4-11(15)13(12(16)5-8)19-7-9(14)6-18-19/h4-7,10H,2-3,17H2,1H3.
What are the key properties of 1-[4-(4-chloropyrazol-1-yl)-3,5-difluorophenyl]butan-2-amine?
1-[4-(4-chloropyrazol-1-yl)-3,5-difluorophenyl]butan-2-amine has a molecular weight of 285.73 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloropyrazol-1-yl)-3,5-difluorophenyl]butan-2-amine is sourced from PubChem (CID 55235650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).