[2-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-1-[3-(trifluoromethoxy)phenyl]ethyl] formate

C19H16F3N3O3 — CID 174599570

IUPAC[2-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-1-[3-(trifluoromethoxy)phenyl]ethyl] formate
SMILESCc1[nH]nc(-c2ccncc2)c1CC(OC=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H16F3N3O3/c1-12-16(18(25-24-12)13-5-7-23-8-6-13)10-17(27-11-26)14-3-2-4-15(9-14)28-19(20,21)22/h2-9,11,17H,10H2,1H3,(H,24,25)
InChIKeyQVBPRUFUHVCSPR-UHFFFAOYSA-N
MW391.35 g/mol
LogP4.14
Rot. Bonds7

About [2-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-1-[3-(trifluoromethoxy)phenyl]ethyl] formate

[2-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-1-[3-(trifluoromethoxy)phenyl]ethyl] formate (PubChem CID 174599570) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is [2-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-1-[3-(trifluoromethoxy)phenyl]ethyl] formate.

Molecular Properties

Compound Name[2-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-1-[3-(trifluoromethoxy)phenyl]ethyl] formate
PubChem CID174599570
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Name[2-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-1-[3-(trifluoromethoxy)phenyl]ethyl] formate
SMILESCc1[nH]nc(-c2ccncc2)c1CC(OC=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H16F3N3O3/c1-12-16(18(25-24-12)13-5-7-23-8-6-13)10-17(27-11-26)14-3-2-4-15(9-14)28-19(20,21)22/h2-9,11,17H,10H2,1H3,(H,24,25)
InChIKeyQVBPRUFUHVCSPR-UHFFFAOYSA-N
XLogP4.14
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-1-[3-(trifluoromethoxy)phenyl]ethyl] formate?
The IUPAC name of [2-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-1-[3-(trifluoromethoxy)phenyl]ethyl] formate (CID 174599570) is [2-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-1-[3-(trifluoromethoxy)phenyl]ethyl] formate.
What is the SMILES notation for [2-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-1-[3-(trifluoromethoxy)phenyl]ethyl] formate?
The canonical SMILES for [2-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-1-[3-(trifluoromethoxy)phenyl]ethyl] formate is Cc1[nH]nc(-c2ccncc2)c1CC(OC=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of [2-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-1-[3-(trifluoromethoxy)phenyl]ethyl] formate?
The InChIKey is QVBPRUFUHVCSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c1-12-16(18(25-24-12)13-5-7-23-8-6-13)10-17(27-11-26)14-3-2-4-15(9-14)28-19(20,21)22/h2-9,11,17H,10H2,1H3,(H,24,25).
What are the key properties of [2-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-1-[3-(trifluoromethoxy)phenyl]ethyl] formate?
[2-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-1-[3-(trifluoromethoxy)phenyl]ethyl] formate has a molecular weight of 391.35 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-1-[3-(trifluoromethoxy)phenyl]ethyl] formate is sourced from PubChem (CID 174599570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).