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

C24H21ClN6O2 — CID 118005933

IUPAC[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)c3cnnn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C24H21ClN6O2/c1-30-21(14-26-29-30)23(32)16-6-9-20-18(13-16)22(25)19(24(28-20)33-2)12-15-4-7-17(8-5-15)31-11-3-10-27-31/h3-11,13-14,23,32H,12H2,1-2H3
InChIKeyQBBUJKOOLHBXRX-UHFFFAOYSA-N
MW460.93 g/mol
LogP3.88
Rot. Bonds6

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

[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)methanol (PubChem CID 118005933) has the molecular formula C24H21ClN6O2 and a molecular weight of 460.93 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)methanol
PubChem CID118005933
Molecular FormulaC24H21ClN6O2
Molecular Weight460.93 g/mol
Exact Mass460.14
IUPAC Name[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)c3cnnn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C24H21ClN6O2/c1-30-21(14-26-29-30)23(32)16-6-9-20-18(13-16)22(25)19(24(28-20)33-2)12-15-4-7-17(8-5-15)31-11-3-10-27-31/h3-11,13-14,23,32H,12H2,1-2H3
InChIKeyQBBUJKOOLHBXRX-UHFFFAOYSA-N
XLogP3.88
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.93
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-(3-methyltriazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)methanol (CID 118005933) is [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)methanol is COc1nc2ccc(C(O)c3cnnn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)methanol?
The InChIKey is QBBUJKOOLHBXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O2/c1-30-21(14-26-29-30)23(32)16-6-9-20-18(13-16)22(25)19(24(28-20)33-2)12-15-4-7-17(8-5-15)31-11-3-10-27-31/h3-11,13-14,23,32H,12H2,1-2H3.
What are the key properties of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)methanol?
[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)methanol has a molecular weight of 460.93 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 118005933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).