3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane

C18H18ClN3O3 — CID 145440952

IUPAC3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane
SMILESCC.CC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)O
InChIInChI=1S/C16H12ClN3O3.C2H6/c1-9(21)15-13(16(22)23)8-20(19-15)7-10-2-3-14-11(4-10)5-12(17)6-18-14;1-2/h2-6,8H,7H2,1H3,(H,22,23);1-2H3
InChIKeyXPBAJOFOLAGBHU-UHFFFAOYSA-N
MW359.81 g/mol
LogP4.06
Rot. Bonds4

About 3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane

3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane (PubChem CID 145440952) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is 3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane.

Molecular Properties

Compound Name3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane
PubChem CID145440952
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane
SMILESCC.CC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)O
InChIInChI=1S/C16H12ClN3O3.C2H6/c1-9(21)15-13(16(22)23)8-20(19-15)7-10-2-3-14-11(4-10)5-12(17)6-18-14;1-2/h2-6,8H,7H2,1H3,(H,22,23);1-2H3
InChIKeyXPBAJOFOLAGBHU-UHFFFAOYSA-N
XLogP4.06
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid
CID 134178738
3-amino-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid
CID 134177987
1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethane
CID 145441016
1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide
CID 135354589
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
ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate
CID 134178614
1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid
CID 158099732
1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methanol
CID 145441066
methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate
CID 134178625
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
4-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide
CID 138658473

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane?
The IUPAC name of 3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane (CID 145440952) is 3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane.
What is the SMILES notation for 3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane?
The canonical SMILES for 3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane is CC.CC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)O.
What is the InChIKey of 3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane?
The InChIKey is XPBAJOFOLAGBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3.C2H6/c1-9(21)15-13(16(22)23)8-20(19-15)7-10-2-3-14-11(4-10)5-12(17)6-18-14;1-2/h2-6,8H,7H2,1H3,(H,22,23);1-2H3.
What are the key properties of 3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane?
3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane has a molecular weight of 359.81 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane is sourced from PubChem (CID 145440952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).