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

C14H17ClFN3 — CID 54909870

IUPACN-[1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(-n2cc(Cl)cn2)c(F)c1
InChIInChI=1S/C14H17ClFN3/c1-3-6-17-10(2)11-4-5-14(13(16)7-11)19-9-12(15)8-18-19/h4-5,7-10,17H,3,6H2,1-2H3
InChIKeyXXTDHTOHWGWIHZ-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.73
Rot. Bonds5

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

N-[1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]ethyl]propan-1-amine (PubChem CID 54909870) has the molecular formula C14H17ClFN3 and a molecular weight of 281.76 g/mol. Its IUPAC name is N-[1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]ethyl]propan-1-amine
PubChem CID54909870
Molecular FormulaC14H17ClFN3
Molecular Weight281.76 g/mol
Exact Mass281.11
IUPAC NameN-[1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(-n2cc(Cl)cn2)c(F)c1
InChIInChI=1S/C14H17ClFN3/c1-3-6-17-10(2)11-4-5-14(13(16)7-11)19-9-12(15)8-18-19/h4-5,7-10,17H,3,6H2,1-2H3
InChIKeyXXTDHTOHWGWIHZ-UHFFFAOYSA-N
XLogP3.73
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]ethyl]propan-1-amine (CID 54909870) is N-[1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(-n2cc(Cl)cn2)c(F)c1.
What is the InChIKey of N-[1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]ethyl]propan-1-amine?
The InChIKey is XXTDHTOHWGWIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3/c1-3-6-17-10(2)11-4-5-14(13(16)7-11)19-9-12(15)8-18-19/h4-5,7-10,17H,3,6H2,1-2H3.
What are the key properties of N-[1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]ethyl]propan-1-amine?
N-[1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]ethyl]propan-1-amine has a molecular weight of 281.76 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]ethyl]propan-1-amine is sourced from PubChem (CID 54909870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).