[1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate

C20H18F3N3O3 — CID 175294776

IUPAC[1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate
SMILESO=COC(Cc1ccc(Cn2ccccc2=O)cc1)Cc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C20H18F3N3O3/c21-20(22,23)19-16(11-24-25-19)10-17(29-13-27)9-14-4-6-15(7-5-14)12-26-8-2-1-3-18(26)28/h1-8,11,13,17H,9-10,12H2,(H,24,25)
InChIKeyYEKANFCPMBZHGD-UHFFFAOYSA-N
MW405.38 g/mol
LogP2.97
Rot. Bonds8

About [1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate

[1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate (PubChem CID 175294776) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is [1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate.

Molecular Properties

Compound Name[1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate
PubChem CID175294776
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name[1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate
SMILESO=COC(Cc1ccc(Cn2ccccc2=O)cc1)Cc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C20H18F3N3O3/c21-20(22,23)19-16(11-24-25-19)10-17(29-13-27)9-14-4-6-15(7-5-14)12-26-8-2-1-3-18(26)28/h1-8,11,13,17H,9-10,12H2,(H,24,25)
InChIKeyYEKANFCPMBZHGD-UHFFFAOYSA-N
XLogP2.97
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 52.97
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 [1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate?
The IUPAC name of [1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate (CID 175294776) is [1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate.
What is the SMILES notation for [1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate?
The canonical SMILES for [1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate is O=COC(Cc1ccc(Cn2ccccc2=O)cc1)Cc1cn[nH]c1C(F)(F)F.
What is the InChIKey of [1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate?
The InChIKey is YEKANFCPMBZHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c21-20(22,23)19-16(11-24-25-19)10-17(29-13-27)9-14-4-6-15(7-5-14)12-26-8-2-1-3-18(26)28/h1-8,11,13,17H,9-10,12H2,(H,24,25).
What are the key properties of [1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate?
[1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate has a molecular weight of 405.38 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate is sourced from PubChem (CID 175294776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).