1-[(7-chloroquinolin-3-yl)methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid;2-fluoro-3-methoxybenzamide

C24H22ClFN4O5 — CID 138705532

IUPAC1-[(7-chloroquinolin-3-yl)methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid;2-fluoro-3-methoxybenzamide
SMILESCOCc1nn(Cc2cnc3cc(Cl)ccc3c2)cc1C(=O)O.COc1cccc(C(N)=O)c1F
InChIInChI=1S/C16H14ClN3O3.C8H8FNO2/c1-23-9-15-13(16(21)22)8-20(19-15)7-10-4-11-2-3-12(17)5-14(11)18-6-10;1-12-6-4-2-3-5(7(6)9)8(10)11/h2-6,8H,7,9H2,1H3,(H,21,22);2-4H,1H3,(H2,10,11)
InChIKeyXXRWDDDVCHBQCV-UHFFFAOYSA-N
MW500.91 g/mol
LogP3.91
Rot. Bonds7

About 1-[(7-chloroquinolin-3-yl)methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid;2-fluoro-3-methoxybenzamide

1-[(7-chloroquinolin-3-yl)methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid;2-fluoro-3-methoxybenzamide (PubChem CID 138705532) has the molecular formula C24H22ClFN4O5 and a molecular weight of 500.91 g/mol. Its IUPAC name is 1-[(7-chloroquinolin-3-yl)methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid;2-fluoro-3-methoxybenzamide.

Molecular Properties

Compound Name1-[(7-chloroquinolin-3-yl)methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid;2-fluoro-3-methoxybenzamide
PubChem CID138705532
Molecular FormulaC24H22ClFN4O5
Molecular Weight500.91 g/mol
Exact Mass500.13
IUPAC Name1-[(7-chloroquinolin-3-yl)methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid;2-fluoro-3-methoxybenzamide
SMILESCOCc1nn(Cc2cnc3cc(Cl)ccc3c2)cc1C(=O)O.COc1cccc(C(N)=O)c1F
InChIInChI=1S/C16H14ClN3O3.C8H8FNO2/c1-23-9-15-13(16(21)22)8-20(19-15)7-10-4-11-2-3-12(17)5-14(11)18-6-10;1-12-6-4-2-3-5(7(6)9)8(10)11/h2-6,8H,7,9H2,1H3,(H,21,22);2-4H,1H3,(H2,10,11)
InChIKeyXXRWDDDVCHBQCV-UHFFFAOYSA-N
XLogP3.91
TPSA129.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.91
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(7-chloroquinolin-3-yl)methyl]-3-methoxypyrazole-4-carboxamide
CID 174942690
1-[[4-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid
CID 142600883
1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid
CID 134178738
1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide
CID 135354589
3-amino-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid
CID 134177987
1-[[4-(chloromethyl)-3-fluorophenyl]methyl]-N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
CID 142600893
3-(methoxymethyl)-1-[(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)methyl]pyrazole-4-carboxamide
CID 175693594
3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane
CID 145440952
ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate
CID 134178614
2-[(4-chlorophenyl)methyl]indazole-6-carboxylic acid
CID 176884945
(2-amino-5-chlorophenyl)-(2-fluoro-3-methoxyphenyl)methanone
CID 90097176
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

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloroquinolin-3-yl)methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid;2-fluoro-3-methoxybenzamide?
The IUPAC name of 1-[(7-chloroquinolin-3-yl)methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid;2-fluoro-3-methoxybenzamide (CID 138705532) is 1-[(7-chloroquinolin-3-yl)methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid;2-fluoro-3-methoxybenzamide.
What is the SMILES notation for 1-[(7-chloroquinolin-3-yl)methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid;2-fluoro-3-methoxybenzamide?
The canonical SMILES for 1-[(7-chloroquinolin-3-yl)methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid;2-fluoro-3-methoxybenzamide is COCc1nn(Cc2cnc3cc(Cl)ccc3c2)cc1C(=O)O.COc1cccc(C(N)=O)c1F.
What is the InChIKey of 1-[(7-chloroquinolin-3-yl)methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid;2-fluoro-3-methoxybenzamide?
The InChIKey is XXRWDDDVCHBQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3.C8H8FNO2/c1-23-9-15-13(16(21)22)8-20(19-15)7-10-4-11-2-3-12(17)5-14(11)18-6-10;1-12-6-4-2-3-5(7(6)9)8(10)11/h2-6,8H,7,9H2,1H3,(H,21,22);2-4H,1H3,(H2,10,11).
What are the key properties of 1-[(7-chloroquinolin-3-yl)methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid;2-fluoro-3-methoxybenzamide?
1-[(7-chloroquinolin-3-yl)methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid;2-fluoro-3-methoxybenzamide has a molecular weight of 500.91 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloroquinolin-3-yl)methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid;2-fluoro-3-methoxybenzamide is sourced from PubChem (CID 138705532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).