[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(6-bromo-2-cyclopropylquinolin-4-yl)methanone

C18H14BrF4N3O2 — CID 4180831

IUPAC[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(6-bromo-2-cyclopropylquinolin-4-yl)methanone
SMILESO=C(c1cc(C2CC2)nc2ccc(Br)cc12)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C18H14BrF4N3O2/c19-9-3-4-12-10(5-9)11(6-13(24-12)8-1-2-8)16(27)26-18(28,17(22)23)7-14(25-26)15(20)21/h3-6,8,15,17,28H,1-2,7H2
InChIKeyQCGPTIWVWRWHLD-UHFFFAOYSA-N
MW460.23 g/mol
LogP4.30
Rot. Bonds4

About [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(6-bromo-2-cyclopropylquinolin-4-yl)methanone

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(6-bromo-2-cyclopropylquinolin-4-yl)methanone (PubChem CID 4180831) has the molecular formula C18H14BrF4N3O2 and a molecular weight of 460.23 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(6-bromo-2-cyclopropylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(6-bromo-2-cyclopropylquinolin-4-yl)methanone
PubChem CID4180831
Molecular FormulaC18H14BrF4N3O2
Molecular Weight460.23 g/mol
Exact Mass459.02
IUPAC Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(6-bromo-2-cyclopropylquinolin-4-yl)methanone
SMILESO=C(c1cc(C2CC2)nc2ccc(Br)cc12)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C18H14BrF4N3O2/c19-9-3-4-12-10(5-9)11(6-13(24-12)8-1-2-8)16(27)26-18(28,17(22)23)7-14(25-26)15(20)21/h3-6,8,15,17,28H,1-2,7H2
InChIKeyQCGPTIWVWRWHLD-UHFFFAOYSA-N
XLogP4.30
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.23
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(6-bromo-2-cyclopropylquinolin-4-yl)methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(6-bromo-2-cyclopropylquinolin-4-yl)methanone (CID 4180831) is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(6-bromo-2-cyclopropylquinolin-4-yl)methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(6-bromo-2-cyclopropylquinolin-4-yl)methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(6-bromo-2-cyclopropylquinolin-4-yl)methanone is O=C(c1cc(C2CC2)nc2ccc(Br)cc12)N1N=C(C(F)F)CC1(O)C(F)F.
What is the InChIKey of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(6-bromo-2-cyclopropylquinolin-4-yl)methanone?
The InChIKey is QCGPTIWVWRWHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF4N3O2/c19-9-3-4-12-10(5-9)11(6-13(24-12)8-1-2-8)16(27)26-18(28,17(22)23)7-14(25-26)15(20)21/h3-6,8,15,17,28H,1-2,7H2.
What are the key properties of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(6-bromo-2-cyclopropylquinolin-4-yl)methanone?
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(6-bromo-2-cyclopropylquinolin-4-yl)methanone has a molecular weight of 460.23 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(6-bromo-2-cyclopropylquinolin-4-yl)methanone is sourced from PubChem (CID 4180831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).