6-bromo-4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-ethoxyquinazoline

C21H17BrF2N4O — CID 169231200

IUPAC6-bromo-4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-ethoxyquinazoline
SMILESCCOc1cc2ncnc(-c3cn(CC(F)F)nc3-c3ccccc3)c2cc1Br
InChIInChI=1S/C21H17BrF2N4O/c1-2-29-18-9-17-14(8-16(18)22)21(26-12-25-17)15-10-28(11-19(23)24)27-20(15)13-6-4-3-5-7-13/h3-10,12,19H,2,11H2,1H3
InChIKeyHXRCUDKXGVUUTD-UHFFFAOYSA-N
MW459.29 g/mol
LogP5.59
Rot. Bonds6

About 6-bromo-4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-ethoxyquinazoline

6-bromo-4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-ethoxyquinazoline (PubChem CID 169231200) has the molecular formula C21H17BrF2N4O and a molecular weight of 459.29 g/mol. Its IUPAC name is 6-bromo-4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-ethoxyquinazoline.

Molecular Properties

Compound Name6-bromo-4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-ethoxyquinazoline
PubChem CID169231200
Molecular FormulaC21H17BrF2N4O
Molecular Weight459.29 g/mol
Exact Mass458.06
IUPAC Name6-bromo-4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-ethoxyquinazoline
SMILESCCOc1cc2ncnc(-c3cn(CC(F)F)nc3-c3ccccc3)c2cc1Br
InChIInChI=1S/C21H17BrF2N4O/c1-2-29-18-9-17-14(8-16(18)22)21(26-12-25-17)15-10-28(11-19(23)24)27-20(15)13-6-4-3-5-7-13/h3-10,12,19H,2,11H2,1H3
InChIKeyHXRCUDKXGVUUTD-UHFFFAOYSA-N
XLogP5.59
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.29
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-ethoxyquinazoline?
The IUPAC name of 6-bromo-4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-ethoxyquinazoline (CID 169231200) is 6-bromo-4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-ethoxyquinazoline.
What is the SMILES notation for 6-bromo-4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-ethoxyquinazoline?
The canonical SMILES for 6-bromo-4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-ethoxyquinazoline is CCOc1cc2ncnc(-c3cn(CC(F)F)nc3-c3ccccc3)c2cc1Br.
What is the InChIKey of 6-bromo-4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-ethoxyquinazoline?
The InChIKey is HXRCUDKXGVUUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF2N4O/c1-2-29-18-9-17-14(8-16(18)22)21(26-12-25-17)15-10-28(11-19(23)24)27-20(15)13-6-4-3-5-7-13/h3-10,12,19H,2,11H2,1H3.
What are the key properties of 6-bromo-4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-ethoxyquinazoline?
6-bromo-4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-ethoxyquinazoline has a molecular weight of 459.29 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-ethoxyquinazoline is sourced from PubChem (CID 169231200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).