4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-hydroxyethyl)quinazolin-7-ol;oxolane

C25H26F2N4O3 — CID 169231298

IUPAC4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-hydroxyethyl)quinazolin-7-ol;oxolane
SMILESC1CCOC1.CC(O)c1cc2c(-c3cn(CC(F)F)nc3-c3ccccc3)ncnc2cc1O
InChIInChI=1S/C21H18F2N4O2.C4H8O/c1-12(28)14-7-15-17(8-18(14)29)24-11-25-21(15)16-9-27(10-19(22)23)26-20(16)13-5-3-2-4-6-13;1-2-4-5-3-1/h2-9,11-12,19,28-29H,10H2,1H3;1-4H2
InChIKeyVSTWQZHAUYWLLH-UHFFFAOYSA-N
MW468.50 g/mol
LogP4.98
Rot. Bonds5

About 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-hydroxyethyl)quinazolin-7-ol;oxolane

4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-hydroxyethyl)quinazolin-7-ol;oxolane (PubChem CID 169231298) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-hydroxyethyl)quinazolin-7-ol;oxolane.

Molecular Properties

Compound Name4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-hydroxyethyl)quinazolin-7-ol;oxolane
PubChem CID169231298
Molecular FormulaC25H26F2N4O3
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC Name4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-hydroxyethyl)quinazolin-7-ol;oxolane
SMILESC1CCOC1.CC(O)c1cc2c(-c3cn(CC(F)F)nc3-c3ccccc3)ncnc2cc1O
InChIInChI=1S/C21H18F2N4O2.C4H8O/c1-12(28)14-7-15-17(8-18(14)29)24-11-25-21(15)16-9-27(10-19(22)23)26-20(16)13-5-3-2-4-6-13;1-2-4-5-3-1/h2-9,11-12,19,28-29H,10H2,1H3;1-4H2
InChIKeyVSTWQZHAUYWLLH-UHFFFAOYSA-N
XLogP4.98
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-hydroxyethyl)quinazolin-7-ol;oxolane?
The IUPAC name of 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-hydroxyethyl)quinazolin-7-ol;oxolane (CID 169231298) is 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-hydroxyethyl)quinazolin-7-ol;oxolane.
What is the SMILES notation for 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-hydroxyethyl)quinazolin-7-ol;oxolane?
The canonical SMILES for 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-hydroxyethyl)quinazolin-7-ol;oxolane is C1CCOC1.CC(O)c1cc2c(-c3cn(CC(F)F)nc3-c3ccccc3)ncnc2cc1O.
What is the InChIKey of 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-hydroxyethyl)quinazolin-7-ol;oxolane?
The InChIKey is VSTWQZHAUYWLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2.C4H8O/c1-12(28)14-7-15-17(8-18(14)29)24-11-25-21(15)16-9-27(10-19(22)23)26-20(16)13-5-3-2-4-6-13;1-2-4-5-3-1/h2-9,11-12,19,28-29H,10H2,1H3;1-4H2.
What are the key properties of 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-hydroxyethyl)quinazolin-7-ol;oxolane?
4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-hydroxyethyl)quinazolin-7-ol;oxolane has a molecular weight of 468.50 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-hydroxyethyl)quinazolin-7-ol;oxolane is sourced from PubChem (CID 169231298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).