N-[3-(2-chlorophenyl)prop-2-ynyl]-1-(2-fluoroethyl)pyrazol-3-amine

C14H13ClFN3 — CID 167781862

IUPACN-[3-(2-chlorophenyl)prop-2-ynyl]-1-(2-fluoroethyl)pyrazol-3-amine
SMILESFCCn1ccc(NCC#Cc2ccccc2Cl)n1
InChIInChI=1S/C14H13ClFN3/c15-13-6-2-1-4-12(13)5-3-9-17-14-7-10-19(18-14)11-8-16/h1-2,4,6-7,10H,8-9,11H2,(H,17,18)
InChIKeySLZOLFGHTZJSOT-UHFFFAOYSA-N
MW277.73 g/mol
LogP2.97
Rot. Bonds4

About N-[3-(2-chlorophenyl)prop-2-ynyl]-1-(2-fluoroethyl)pyrazol-3-amine

N-[3-(2-chlorophenyl)prop-2-ynyl]-1-(2-fluoroethyl)pyrazol-3-amine (PubChem CID 167781862) has the molecular formula C14H13ClFN3 and a molecular weight of 277.73 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)prop-2-ynyl]-1-(2-fluoroethyl)pyrazol-3-amine.

Molecular Properties

Compound NameN-[3-(2-chlorophenyl)prop-2-ynyl]-1-(2-fluoroethyl)pyrazol-3-amine
PubChem CID167781862
Molecular FormulaC14H13ClFN3
Molecular Weight277.73 g/mol
Exact Mass277.08
IUPAC NameN-[3-(2-chlorophenyl)prop-2-ynyl]-1-(2-fluoroethyl)pyrazol-3-amine
SMILESFCCn1ccc(NCC#Cc2ccccc2Cl)n1
InChIInChI=1S/C14H13ClFN3/c15-13-6-2-1-4-12(13)5-3-9-17-14-7-10-19(18-14)11-8-16/h1-2,4,6-7,10H,8-9,11H2,(H,17,18)
InChIKeySLZOLFGHTZJSOT-UHFFFAOYSA-N
XLogP2.97
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chlorophenyl)prop-2-ynyl]-1-(2-fluoroethyl)pyrazol-3-amine?
The IUPAC name of N-[3-(2-chlorophenyl)prop-2-ynyl]-1-(2-fluoroethyl)pyrazol-3-amine (CID 167781862) is N-[3-(2-chlorophenyl)prop-2-ynyl]-1-(2-fluoroethyl)pyrazol-3-amine.
What is the SMILES notation for N-[3-(2-chlorophenyl)prop-2-ynyl]-1-(2-fluoroethyl)pyrazol-3-amine?
The canonical SMILES for N-[3-(2-chlorophenyl)prop-2-ynyl]-1-(2-fluoroethyl)pyrazol-3-amine is FCCn1ccc(NCC#Cc2ccccc2Cl)n1.
What is the InChIKey of N-[3-(2-chlorophenyl)prop-2-ynyl]-1-(2-fluoroethyl)pyrazol-3-amine?
The InChIKey is SLZOLFGHTZJSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3/c15-13-6-2-1-4-12(13)5-3-9-17-14-7-10-19(18-14)11-8-16/h1-2,4,6-7,10H,8-9,11H2,(H,17,18).
What are the key properties of N-[3-(2-chlorophenyl)prop-2-ynyl]-1-(2-fluoroethyl)pyrazol-3-amine?
N-[3-(2-chlorophenyl)prop-2-ynyl]-1-(2-fluoroethyl)pyrazol-3-amine has a molecular weight of 277.73 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chlorophenyl)prop-2-ynyl]-1-(2-fluoroethyl)pyrazol-3-amine is sourced from PubChem (CID 167781862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).