[2-[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-cyanophenyl)ethyl] formate

C19H13ClFN3O2 — CID 174610671

IUPAC[2-[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-cyanophenyl)ethyl] formate
SMILESN#Cc1cccc(C(Cc2cc(-c3cc(F)cc(Cl)c3)n[nH]2)OC=O)c1
InChIInChI=1S/C19H13ClFN3O2/c20-15-5-14(6-16(21)7-15)18-8-17(23-24-18)9-19(26-11-25)13-3-1-2-12(4-13)10-22/h1-8,11,19H,9H2,(H,23,24)
InChIKeyWCPMNRFHGYGCNY-UHFFFAOYSA-N
MW369.78 g/mol
LogP4.20
Rot. Bonds6

About [2-[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-cyanophenyl)ethyl] formate

[2-[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-cyanophenyl)ethyl] formate (PubChem CID 174610671) has the molecular formula C19H13ClFN3O2 and a molecular weight of 369.78 g/mol. Its IUPAC name is [2-[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-cyanophenyl)ethyl] formate.

Molecular Properties

Compound Name[2-[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-cyanophenyl)ethyl] formate
PubChem CID174610671
Molecular FormulaC19H13ClFN3O2
Molecular Weight369.78 g/mol
Exact Mass369.07
IUPAC Name[2-[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-cyanophenyl)ethyl] formate
SMILESN#Cc1cccc(C(Cc2cc(-c3cc(F)cc(Cl)c3)n[nH]2)OC=O)c1
InChIInChI=1S/C19H13ClFN3O2/c20-15-5-14(6-16(21)7-15)18-8-17(23-24-18)9-19(26-11-25)13-3-1-2-12(4-13)10-22/h1-8,11,19H,9H2,(H,23,24)
InChIKeyWCPMNRFHGYGCNY-UHFFFAOYSA-N
XLogP4.20
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.78
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-cyanophenyl)ethyl] formate?
The IUPAC name of [2-[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-cyanophenyl)ethyl] formate (CID 174610671) is [2-[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-cyanophenyl)ethyl] formate.
What is the SMILES notation for [2-[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-cyanophenyl)ethyl] formate?
The canonical SMILES for [2-[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-cyanophenyl)ethyl] formate is N#Cc1cccc(C(Cc2cc(-c3cc(F)cc(Cl)c3)n[nH]2)OC=O)c1.
What is the InChIKey of [2-[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-cyanophenyl)ethyl] formate?
The InChIKey is WCPMNRFHGYGCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O2/c20-15-5-14(6-16(21)7-15)18-8-17(23-24-18)9-19(26-11-25)13-3-1-2-12(4-13)10-22/h1-8,11,19H,9H2,(H,23,24).
What are the key properties of [2-[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-cyanophenyl)ethyl] formate?
[2-[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-cyanophenyl)ethyl] formate has a molecular weight of 369.78 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-cyanophenyl)ethyl] formate is sourced from PubChem (CID 174610671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).