1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol

C23H20F2N4O2 — CID 169231345

IUPAC1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol
SMILESCOc1cc2ncnc(-c3cn(CC(F)F)nc3-c3ccccc3)c2cc1C1(O)CC1
InChIInChI=1S/C23H20F2N4O2/c1-31-19-10-18-15(9-17(19)23(30)7-8-23)22(27-13-26-18)16-11-29(12-20(24)25)28-21(16)14-5-3-2-4-6-14/h2-6,9-11,13,20,30H,7-8,12H2,1H3
InChIKeyVDOJIKUSHRNQQB-UHFFFAOYSA-N
MW422.44 g/mol
LogP4.42
Rot. Bonds6

About 1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol

1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol (PubChem CID 169231345) has the molecular formula C23H20F2N4O2 and a molecular weight of 422.44 g/mol. Its IUPAC name is 1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol
PubChem CID169231345
Molecular FormulaC23H20F2N4O2
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol
SMILESCOc1cc2ncnc(-c3cn(CC(F)F)nc3-c3ccccc3)c2cc1C1(O)CC1
InChIInChI=1S/C23H20F2N4O2/c1-31-19-10-18-15(9-17(19)23(30)7-8-23)22(27-13-26-18)16-11-29(12-20(24)25)28-21(16)14-5-3-2-4-6-14/h2-6,9-11,13,20,30H,7-8,12H2,1H3
InChIKeyVDOJIKUSHRNQQB-UHFFFAOYSA-N
XLogP4.42
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol?
The IUPAC name of 1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol (CID 169231345) is 1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol.
What is the SMILES notation for 1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol?
The canonical SMILES for 1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol is COc1cc2ncnc(-c3cn(CC(F)F)nc3-c3ccccc3)c2cc1C1(O)CC1.
What is the InChIKey of 1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol?
The InChIKey is VDOJIKUSHRNQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O2/c1-31-19-10-18-15(9-17(19)23(30)7-8-23)22(27-13-26-18)16-11-29(12-20(24)25)28-21(16)14-5-3-2-4-6-14/h2-6,9-11,13,20,30H,7-8,12H2,1H3.
What are the key properties of 1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol?
1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol has a molecular weight of 422.44 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]cyclopropan-1-ol is sourced from PubChem (CID 169231345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).