1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid

C15H12ClN3O3 — CID 134178738

IUPAC1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid
SMILESCOc1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)O
InChIInChI=1S/C15H12ClN3O3/c1-22-14-12(15(20)21)8-19(18-14)7-9-2-3-13-10(4-9)5-11(16)6-17-13/h2-6,8H,7H2,1H3,(H,20,21)
InChIKeyPEJULDSLVGFYSB-UHFFFAOYSA-N
MW317.73 g/mol
LogP2.84
Rot. Bonds4

About 1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid

1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid (PubChem CID 134178738) has the molecular formula C15H12ClN3O3 and a molecular weight of 317.73 g/mol. Its IUPAC name is 1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid
PubChem CID134178738
Molecular FormulaC15H12ClN3O3
Molecular Weight317.73 g/mol
Exact Mass317.06
IUPAC Name1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid
SMILESCOc1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)O
InChIInChI=1S/C15H12ClN3O3/c1-22-14-12(15(20)21)8-19(18-14)7-9-2-3-13-10(4-9)5-11(16)6-17-13/h2-6,8H,7H2,1H3,(H,20,21)
InChIKeyPEJULDSLVGFYSB-UHFFFAOYSA-N
XLogP2.84
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid
CID 134177987
3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane
CID 145440952
sodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide
CID 157262145
1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide
CID 135354589
ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate
CID 134178614
1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethane
CID 145441016
1-[(7-chloroquinolin-3-yl)methyl]-3-methoxypyrazole-4-carboxamide
CID 174942690
1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid
CID 158099732
1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxylic acid
CID 134178700
1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate
CID 158099731
5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid
CID 134178437
5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazol-4-yl]methylamino]methyl]-4,6-dimethylpyridin-2-amine
CID 138658726

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid?
The IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid (CID 134178738) is 1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid is COc1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)O.
What is the InChIKey of 1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid?
The InChIKey is PEJULDSLVGFYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3/c1-22-14-12(15(20)21)8-19(18-14)7-9-2-3-13-10(4-9)5-11(16)6-17-13/h2-6,8H,7H2,1H3,(H,20,21).
What are the key properties of 1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid?
1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid has a molecular weight of 317.73 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid is sourced from PubChem (CID 134178738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).