5-diethoxyphosphoryl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole

C14H16F3N2O3P — CID 102290576

IUPAC5-diethoxyphosphoryl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole
SMILESCCOP(=O)(OCC)c1cc(-c2ccc(C(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C14H16F3N2O3P/c1-3-21-23(20,22-4-2)13-9-12(18-19-13)10-5-7-11(8-6-10)14(15,16)17/h5-9H,3-4H2,1-2H3,(H,18,19)
InChIKeyBNFTUGFGKTURMK-UHFFFAOYSA-N
MW348.26 g/mol
LogP3.99
Rot. Bonds6

About 5-diethoxyphosphoryl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole

5-diethoxyphosphoryl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole (PubChem CID 102290576) has the molecular formula C14H16F3N2O3P and a molecular weight of 348.26 g/mol. Its IUPAC name is 5-diethoxyphosphoryl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole.

Molecular Properties

Compound Name5-diethoxyphosphoryl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole
PubChem CID102290576
Molecular FormulaC14H16F3N2O3P
Molecular Weight348.26 g/mol
Exact Mass348.09
IUPAC Name5-diethoxyphosphoryl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole
SMILESCCOP(=O)(OCC)c1cc(-c2ccc(C(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C14H16F3N2O3P/c1-3-21-23(20,22-4-2)13-9-12(18-19-13)10-5-7-11(8-6-10)14(15,16)17/h5-9H,3-4H2,1-2H3,(H,18,19)
InChIKeyBNFTUGFGKTURMK-UHFFFAOYSA-N
XLogP3.99
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-diethoxyphosphoryl-4-(trifluoromethyl)benzene
CID 166609883
2-diethoxyphosphoryl-5-(trifluoromethyl)aniline
CID 166609975
1-[chloro(ethoxy)phosphoryl]-4-(trifluoromethyl)benzene
CID 21054122
5-(fluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole
CID 151151605
2,6-bis(diethoxyphosphoryl)-4-(trifluoromethyl)aniline
CID 101468435
1-(1-diethoxyphosphoryl-2-methylpropan-2-yl)-4-(trifluoromethyl)benzene
CID 171093081
N-[[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-2-amine
CID 62113166
2-[2-diethoxyphosphoryl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166610082
1-diethoxyphosphoryl-4-phenylbenzene
CID 12670613
2-(4-diethoxyphosphorylphenyl)-4-methylpyridine
CID 138627774
3-diethoxyphosphoryl-N-phenyl-7-(trifluoromethyl)quinolin-4-amine
CID 15466473
(R)-diethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methanamine
CID 171192056

Frequently Asked Questions

What is the IUPAC name of 5-diethoxyphosphoryl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole?
The IUPAC name of 5-diethoxyphosphoryl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole (CID 102290576) is 5-diethoxyphosphoryl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole.
What is the SMILES notation for 5-diethoxyphosphoryl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole?
The canonical SMILES for 5-diethoxyphosphoryl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole is CCOP(=O)(OCC)c1cc(-c2ccc(C(F)(F)F)cc2)n[nH]1.
What is the InChIKey of 5-diethoxyphosphoryl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole?
The InChIKey is BNFTUGFGKTURMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N2O3P/c1-3-21-23(20,22-4-2)13-9-12(18-19-13)10-5-7-11(8-6-10)14(15,16)17/h5-9H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 5-diethoxyphosphoryl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole?
5-diethoxyphosphoryl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole has a molecular weight of 348.26 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diethoxyphosphoryl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole is sourced from PubChem (CID 102290576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).