[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol

C27H24ClN9O2 — CID 74220947

IUPAC[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3cnnn3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C27H24ClN9O2/c1-35-23(15-29-33-35)27(38,24-16-30-34-36(24)2)18-7-10-22-20(14-18)25(28)21(26(32-22)39-3)13-17-5-8-19(9-6-17)37-12-4-11-31-37/h4-12,14-16,38H,13H2,1-3H3
InChIKeyUWUFHIQABBLHMZ-UHFFFAOYSA-N
MW542.00 g/mol
LogP3.21
Rot. Bonds7

About [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol

[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol (PubChem CID 74220947) has the molecular formula C27H24ClN9O2 and a molecular weight of 542.00 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol
PubChem CID74220947
Molecular FormulaC27H24ClN9O2
Molecular Weight542.00 g/mol
Exact Mass541.17
IUPAC Name[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3cnnn3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C27H24ClN9O2/c1-35-23(15-29-33-35)27(38,24-16-30-34-36(24)2)18-7-10-22-20(14-18)25(28)21(26(32-22)39-3)13-17-5-8-19(9-6-17)37-12-4-11-31-37/h4-12,14-16,38H,13H2,1-3H3
InChIKeyUWUFHIQABBLHMZ-UHFFFAOYSA-N
XLogP3.21
TPSA121.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.00
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol (CID 74220947) is [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol is COc1nc2ccc(C(O)(c3cnnn3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol?
The InChIKey is UWUFHIQABBLHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN9O2/c1-35-23(15-29-33-35)27(38,24-16-30-34-36(24)2)18-7-10-22-20(14-18)25(28)21(26(32-22)39-3)13-17-5-8-19(9-6-17)37-12-4-11-31-37/h4-12,14-16,38H,13H2,1-3H3.
What are the key properties of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol?
[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol has a molecular weight of 542.00 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 74220947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).