propan-2-yl 3-oxo-2-[(2,3,6-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate

C14H13F3N2O3 — CID 167213753

IUPACpropan-2-yl 3-oxo-2-[(2,3,6-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate
SMILESCC(C)OC(=O)c1cc(=O)n(Cc2c(F)ccc(F)c2F)[nH]1
InChIInChI=1S/C14H13F3N2O3/c1-7(2)22-14(21)11-5-12(20)19(18-11)6-8-9(15)3-4-10(16)13(8)17/h3-5,7,18H,6H2,1-2H3
InChIKeyPQDQSNCOGGKDOH-UHFFFAOYSA-N
MW314.26 g/mol
LogP2.21
Rot. Bonds4

About propan-2-yl 3-oxo-2-[(2,3,6-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate

propan-2-yl 3-oxo-2-[(2,3,6-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate (PubChem CID 167213753) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is propan-2-yl 3-oxo-2-[(2,3,6-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-oxo-2-[(2,3,6-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate
PubChem CID167213753
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Namepropan-2-yl 3-oxo-2-[(2,3,6-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate
SMILESCC(C)OC(=O)c1cc(=O)n(Cc2c(F)ccc(F)c2F)[nH]1
InChIInChI=1S/C14H13F3N2O3/c1-7(2)22-14(21)11-5-12(20)19(18-11)6-8-9(15)3-4-10(16)13(8)17/h3-5,7,18H,6H2,1-2H3
InChIKeyPQDQSNCOGGKDOH-UHFFFAOYSA-N
XLogP2.21
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze propan-2-yl 3-oxo-2-[(2,3,6-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-oxo-2-[(2,3,6-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of propan-2-yl 3-oxo-2-[(2,3,6-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate (CID 167213753) is propan-2-yl 3-oxo-2-[(2,3,6-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-oxo-2-[(2,3,6-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for propan-2-yl 3-oxo-2-[(2,3,6-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate is CC(C)OC(=O)c1cc(=O)n(Cc2c(F)ccc(F)c2F)[nH]1.
What is the InChIKey of propan-2-yl 3-oxo-2-[(2,3,6-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate?
The InChIKey is PQDQSNCOGGKDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c1-7(2)22-14(21)11-5-12(20)19(18-11)6-8-9(15)3-4-10(16)13(8)17/h3-5,7,18H,6H2,1-2H3.
What are the key properties of propan-2-yl 3-oxo-2-[(2,3,6-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate?
propan-2-yl 3-oxo-2-[(2,3,6-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate has a molecular weight of 314.26 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-oxo-2-[(2,3,6-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 167213753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).