4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline

C27H24F2N6O — CID 169231897

IUPAC4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline
SMILESC=C(OCC)c1cc2c(-c3cn(CC(F)F)nc3-c3ccccc3)ncnc2cc1-c1cnn(C)c1
InChIInChI=1S/C27H24F2N6O/c1-4-36-17(2)20-10-22-24(11-21(20)19-12-32-34(3)13-19)30-16-31-27(22)23-14-35(15-25(28)29)33-26(23)18-8-6-5-7-9-18/h5-14,16,25H,2,4,15H2,1,3H3
InChIKeyOJIRKXUMOUTJNM-UHFFFAOYSA-N
MW486.53 g/mol
LogP5.83
Rot. Bonds8

About 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline

4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline (PubChem CID 169231897) has the molecular formula C27H24F2N6O and a molecular weight of 486.53 g/mol. Its IUPAC name is 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline.

Molecular Properties

Compound Name4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline
PubChem CID169231897
Molecular FormulaC27H24F2N6O
Molecular Weight486.53 g/mol
Exact Mass486.20
IUPAC Name4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline
SMILESC=C(OCC)c1cc2c(-c3cn(CC(F)F)nc3-c3ccccc3)ncnc2cc1-c1cnn(C)c1
InChIInChI=1S/C27H24F2N6O/c1-4-36-17(2)20-10-22-24(11-21(20)19-12-32-34(3)13-19)30-16-31-27(22)23-14-35(15-25(28)29)33-26(23)18-8-6-5-7-9-18/h5-14,16,25H,2,4,15H2,1,3H3
InChIKeyOJIRKXUMOUTJNM-UHFFFAOYSA-N
XLogP5.83
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

CID 168272410
CID 168272410
CID 169231022
CID 169231022
CID 169231840
CID 169231840
CID 42633160
CID 42633160
CID 57943471
CID 57943471
CID 59614355
CID 59614355
CID 74831534
CID 74831534
CID 121484655
CID 121484655
CID 157045223
CID 157045223
CID 162721994
CID 162721994
CID 162722118
CID 162722118
CID 163394137
CID 163394137

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline?
The IUPAC name of 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline (CID 169231897) is 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline.
What is the SMILES notation for 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline?
The canonical SMILES for 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline is C=C(OCC)c1cc2c(-c3cn(CC(F)F)nc3-c3ccccc3)ncnc2cc1-c1cnn(C)c1.
What is the InChIKey of 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline?
The InChIKey is OJIRKXUMOUTJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O/c1-4-36-17(2)20-10-22-24(11-21(20)19-12-32-34(3)13-19)30-16-31-27(22)23-14-35(15-25(28)29)33-26(23)18-8-6-5-7-9-18/h5-14,16,25H,2,4,15H2,1,3H3.
What are the key properties of 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline?
4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline has a molecular weight of 486.53 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 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-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline is sourced from PubChem (CID 169231897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).