N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine

C13H15ClFN3 — CID 54909779

IUPACN-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(-n2cc(Cl)cn2)c(F)c1
InChIInChI=1S/C13H15ClFN3/c1-9(2)16-6-10-3-4-13(12(15)5-10)18-8-11(14)7-17-18/h3-5,7-9,16H,6H2,1-2H3
InChIKeySYCBUEKINHMQFX-UHFFFAOYSA-N
MW267.74 g/mol
LogP3.16
Rot. Bonds4

About N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine

N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine (PubChem CID 54909779) has the molecular formula C13H15ClFN3 and a molecular weight of 267.74 g/mol. Its IUPAC name is N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine
PubChem CID54909779
Molecular FormulaC13H15ClFN3
Molecular Weight267.74 g/mol
Exact Mass267.09
IUPAC NameN-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(-n2cc(Cl)cn2)c(F)c1
InChIInChI=1S/C13H15ClFN3/c1-9(2)16-6-10-3-4-13(12(15)5-10)18-8-11(14)7-17-18/h3-5,7-9,16H,6H2,1-2H3
InChIKeySYCBUEKINHMQFX-UHFFFAOYSA-N
XLogP3.16
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine (CID 54909779) is N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine is CC(C)NCc1ccc(-n2cc(Cl)cn2)c(F)c1.
What is the InChIKey of N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine?
The InChIKey is SYCBUEKINHMQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-9(2)16-6-10-3-4-13(12(15)5-10)18-8-11(14)7-17-18/h3-5,7-9,16H,6H2,1-2H3.
What are the key properties of N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine?
N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine has a molecular weight of 267.74 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine is sourced from PubChem (CID 54909779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).