[[3-[[2-[5-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-4-methyloxan-4-yl]-methylstibanyl]phenyl]-difluoromethyl]phosphane

C19H24F4N2OPSb — CID 145288955

IUPAC[[3-[[2-[5-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-4-methyloxan-4-yl]-methylstibanyl]phenyl]-difluoromethyl]phosphane
SMILESC[Sb](c1cccc(C(F)(F)P)c1)C1(C)CCOC(c2cc(CC(F)F)[nH]n2)C1
InChIInChI=1S/C11H15F2N2O.C7H6F2P.CH3.Sb/c1-7-2-3-16-10(4-7)9-5-8(14-15-9)6-11(12)13;8-7(9,10)6-4-2-1-3-5-6;;/h5,10-11H,2-4,6H2,1H3,(H,14,15);1-2,4-5H,10H2;1H3;
InChIKeyKKRXEWUWQCANDZ-UHFFFAOYSA-N
MW525.14 g/mol
LogP4.79
Rot. Bonds6

About [[3-[[2-[5-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-4-methyloxan-4-yl]-methylstibanyl]phenyl]-difluoromethyl]phosphane

[[3-[[2-[5-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-4-methyloxan-4-yl]-methylstibanyl]phenyl]-difluoromethyl]phosphane (PubChem CID 145288955) has the molecular formula C19H24F4N2OPSb and a molecular weight of 525.14 g/mol. Its IUPAC name is [[3-[[2-[5-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-4-methyloxan-4-yl]-methylstibanyl]phenyl]-difluoromethyl]phosphane.

Molecular Properties

Compound Name[[3-[[2-[5-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-4-methyloxan-4-yl]-methylstibanyl]phenyl]-difluoromethyl]phosphane
PubChem CID145288955
Molecular FormulaC19H24F4N2OPSb
Molecular Weight525.14 g/mol
Exact Mass524.06
IUPAC Name[[3-[[2-[5-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-4-methyloxan-4-yl]-methylstibanyl]phenyl]-difluoromethyl]phosphane
SMILESC[Sb](c1cccc(C(F)(F)P)c1)C1(C)CCOC(c2cc(CC(F)F)[nH]n2)C1
InChIInChI=1S/C11H15F2N2O.C7H6F2P.CH3.Sb/c1-7-2-3-16-10(4-7)9-5-8(14-15-9)6-11(12)13;8-7(9,10)6-4-2-1-3-5-6;;/h5,10-11H,2-4,6H2,1H3,(H,14,15);1-2,4-5H,10H2;1H3;
InChIKeyKKRXEWUWQCANDZ-UHFFFAOYSA-N
XLogP4.79
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.14
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethylphenyl)-5-(methoxymethyl)-3-methyl-1H-pyrazole
CID 121498919
3-(2-(Benzyloxy)ethyl)-5-(trifluoromethyl)-1H-pyrazole
CID 10778433
3-(2,4,5-Trifluorophenyl)-1,4,5,7-tetrahydropyrano[3,4-c]pyrazole
CID 59345342
3-(3,4-Difluorophenyl)-1,4,5,7-tetrahydropyrano[3,4-c]pyrazole
CID 59345352
5-[2-(Benzyloxy)ethyl]-3-(4-fluorophenyl)-1H-pyrazole
CID 67439036
4-[3-[(3,4-difluorophenyl)-(5-methyl-1H-pyrazol-3-yl)methoxy]propyl]morpholine
CID 67991976
4-[2-[(3,4-difluorophenyl)-(5-methyl-1H-pyrazol-3-yl)methoxy]ethyl]morpholine
CID 67992015
5-(1-ethoxyethenyl)-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole
CID 89293655
3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)-1H-pyrazole
CID 89595534
3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-1H-pyrazole
CID 126744209
5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole
CID 126744215
3-(difluoromethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 126744517

Frequently Asked Questions

What is the IUPAC name of [[3-[[2-[5-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-4-methyloxan-4-yl]-methylstibanyl]phenyl]-difluoromethyl]phosphane?
The IUPAC name of [[3-[[2-[5-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-4-methyloxan-4-yl]-methylstibanyl]phenyl]-difluoromethyl]phosphane (CID 145288955) is [[3-[[2-[5-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-4-methyloxan-4-yl]-methylstibanyl]phenyl]-difluoromethyl]phosphane.
What is the SMILES notation for [[3-[[2-[5-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-4-methyloxan-4-yl]-methylstibanyl]phenyl]-difluoromethyl]phosphane?
The canonical SMILES for [[3-[[2-[5-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-4-methyloxan-4-yl]-methylstibanyl]phenyl]-difluoromethyl]phosphane is C[Sb](c1cccc(C(F)(F)P)c1)C1(C)CCOC(c2cc(CC(F)F)[nH]n2)C1.
What is the InChIKey of [[3-[[2-[5-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-4-methyloxan-4-yl]-methylstibanyl]phenyl]-difluoromethyl]phosphane?
The InChIKey is KKRXEWUWQCANDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N2O.C7H6F2P.CH3.Sb/c1-7-2-3-16-10(4-7)9-5-8(14-15-9)6-11(12)13;8-7(9,10)6-4-2-1-3-5-6;;/h5,10-11H,2-4,6H2,1H3,(H,14,15);1-2,4-5H,10H2;1H3;.
What are the key properties of [[3-[[2-[5-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-4-methyloxan-4-yl]-methylstibanyl]phenyl]-difluoromethyl]phosphane?
[[3-[[2-[5-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-4-methyloxan-4-yl]-methylstibanyl]phenyl]-difluoromethyl]phosphane has a molecular weight of 525.14 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[[2-[5-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-4-methyloxan-4-yl]-methylstibanyl]phenyl]-difluoromethyl]phosphane is sourced from PubChem (CID 145288955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).