4-[1-(1-aminopropan-2-yl)pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile

C13H12ClFN4 — CID 67171414

IUPAC4-[1-(1-aminopropan-2-yl)pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile
SMILESCC(CN)n1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1
InChIInChI=1S/C13H12ClFN4/c1-8(6-16)19-3-2-13(18-19)9-4-11(14)10(7-17)12(15)5-9/h2-5,8H,6,16H2,1H3
InChIKeyFCXMTUUAYJJCFR-UHFFFAOYSA-N
MW278.72 g/mol
LogP2.73
Rot. Bonds3

About 4-[1-(1-aminopropan-2-yl)pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile

4-[1-(1-aminopropan-2-yl)pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile (PubChem CID 67171414) has the molecular formula C13H12ClFN4 and a molecular weight of 278.72 g/mol. Its IUPAC name is 4-[1-(1-aminopropan-2-yl)pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-(1-aminopropan-2-yl)pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile
PubChem CID67171414
Molecular FormulaC13H12ClFN4
Molecular Weight278.72 g/mol
Exact Mass278.07
IUPAC Name4-[1-(1-aminopropan-2-yl)pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile
SMILESCC(CN)n1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1
InChIInChI=1S/C13H12ClFN4/c1-8(6-16)19-3-2-13(18-19)9-4-11(14)10(7-17)12(15)5-9/h2-5,8H,6,16H2,1H3
InChIKeyFCXMTUUAYJJCFR-UHFFFAOYSA-N
XLogP2.73
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-aminopropan-2-yl)pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile?
The IUPAC name of 4-[1-(1-aminopropan-2-yl)pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile (CID 67171414) is 4-[1-(1-aminopropan-2-yl)pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile.
What is the SMILES notation for 4-[1-(1-aminopropan-2-yl)pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile?
The canonical SMILES for 4-[1-(1-aminopropan-2-yl)pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile is CC(CN)n1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1.
What is the InChIKey of 4-[1-(1-aminopropan-2-yl)pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile?
The InChIKey is FCXMTUUAYJJCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4/c1-8(6-16)19-3-2-13(18-19)9-4-11(14)10(7-17)12(15)5-9/h2-5,8H,6,16H2,1H3.
What are the key properties of 4-[1-(1-aminopropan-2-yl)pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile?
4-[1-(1-aminopropan-2-yl)pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile has a molecular weight of 278.72 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-aminopropan-2-yl)pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile is sourced from PubChem (CID 67171414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).