8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-ol

C21H16ClF2N3O2 — CID 173074562

IUPAC8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-ol
SMILESCc1c(Cc2ccc(-n3cccn3)cc2)c(OC(F)F)nc2c(Cl)ccc(O)c12
InChIInChI=1S/C21H16ClF2N3O2/c1-12-15(11-13-3-5-14(6-4-13)27-10-2-9-25-27)20(29-21(23)24)26-19-16(22)7-8-17(28)18(12)19/h2-10,21,28H,11H2,1H3
InChIKeyUDXOMUHFABCJMF-UHFFFAOYSA-N
MW415.83 g/mol
LogP5.28
Rot. Bonds5

About 8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-ol

8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-ol (PubChem CID 173074562) has the molecular formula C21H16ClF2N3O2 and a molecular weight of 415.83 g/mol. Its IUPAC name is 8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-ol.

Molecular Properties

Compound Name8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-ol
PubChem CID173074562
Molecular FormulaC21H16ClF2N3O2
Molecular Weight415.83 g/mol
Exact Mass415.09
IUPAC Name8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-ol
SMILESCc1c(Cc2ccc(-n3cccn3)cc2)c(OC(F)F)nc2c(Cl)ccc(O)c12
InChIInChI=1S/C21H16ClF2N3O2/c1-12-15(11-13-3-5-14(6-4-13)27-10-2-9-25-27)20(29-21(23)24)26-19-16(22)7-8-17(28)18(12)19/h2-10,21,28H,11H2,1H3
InChIKeyUDXOMUHFABCJMF-UHFFFAOYSA-N
XLogP5.28
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.83
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-ol?
The IUPAC name of 8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-ol (CID 173074562) is 8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-ol.
What is the SMILES notation for 8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-ol?
The canonical SMILES for 8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-ol is Cc1c(Cc2ccc(-n3cccn3)cc2)c(OC(F)F)nc2c(Cl)ccc(O)c12.
What is the InChIKey of 8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-ol?
The InChIKey is UDXOMUHFABCJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O2/c1-12-15(11-13-3-5-14(6-4-13)27-10-2-9-25-27)20(29-21(23)24)26-19-16(22)7-8-17(28)18(12)19/h2-10,21,28H,11H2,1H3.
What are the key properties of 8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-ol?
8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-ol has a molecular weight of 415.83 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-ol is sourced from PubChem (CID 173074562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).