1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;methane

C33H32Cl2N6O4 — CID 157081501

IUPAC1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;methane
SMILESC.CCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C.Cc1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)O
InChIInChI=1S/C17H16ClN3O2.C15H12ClN3O2.CH4/c1-3-23-17(22)15-10-21(20-11(15)2)9-12-4-5-16-13(6-12)7-14(18)8-19-16;1-9-13(15(20)21)8-19(18-9)7-10-2-3-14-11(4-10)5-12(16)6-17-14;/h4-8,10H,3,9H2,1-2H3;2-6,8H,7H2,1H3,(H,20,21);1H4
InChIKeyADPFYCSSXOQHAU-UHFFFAOYSA-N
MW647.56 g/mol
LogP7.39
Rot. Bonds7

About 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;methane

1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;methane (PubChem CID 157081501) has the molecular formula C33H32Cl2N6O4 and a molecular weight of 647.56 g/mol. Its IUPAC name is 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;methane.

Molecular Properties

Compound Name1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;methane
PubChem CID157081501
Molecular FormulaC33H32Cl2N6O4
Molecular Weight647.56 g/mol
Exact Mass646.19
IUPAC Name1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;methane
SMILESC.CCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C.Cc1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)O
InChIInChI=1S/C17H16ClN3O2.C15H12ClN3O2.CH4/c1-3-23-17(22)15-10-21(20-11(15)2)9-12-4-5-16-13(6-12)7-14(18)8-19-16;1-9-13(15(20)21)8-19(18-9)7-10-2-3-14-11(4-10)5-12(16)6-17-14;/h4-8,10H,3,9H2,1-2H3;2-6,8H,7H2,1H3,(H,20,21);1H4
InChIKeyADPFYCSSXOQHAU-UHFFFAOYSA-N
XLogP7.39
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.56
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;methane with MolForge

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Related Compounds

acetic acid 5-chloro-4-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridin-3-ylmethyl ester
CID 45267862
ethyl 1-{[1-(7-chloro-4-quinolinyl)-4-(ethoxycarbonyl)-1H-pyrazol-5-yl]methyl}-4-piperidinecarboxylate
CID 26283409
ethyl 1-(7-chloro-4-quinolinyl)-5-{[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]methyl}-1H-pyrazole-4-carboxylate
CID 42472198
Ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 134177980
Ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylate
CID 134178109
Ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate
CID 134178284
Ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate
CID 134178286
Ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carboxylate
CID 134178573
Ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylate
CID 134178657
1-[(3-Chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 134178773
1-[(3-Chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylic acid
CID 135354540
1-[(3-Chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid
CID 135354654

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;methane?
The IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;methane (CID 157081501) is 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;methane.
What is the SMILES notation for 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;methane?
The canonical SMILES for 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;methane is C.CCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C.Cc1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)O.
What is the InChIKey of 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;methane?
The InChIKey is ADPFYCSSXOQHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2.C15H12ClN3O2.CH4/c1-3-23-17(22)15-10-21(20-11(15)2)9-12-4-5-16-13(6-12)7-14(18)8-19-16;1-9-13(15(20)21)8-19(18-9)7-10-2-3-14-11(4-10)5-12(16)6-17-14;/h4-8,10H,3,9H2,1-2H3;2-6,8H,7H2,1H3,(H,20,21);1H4.
What are the key properties of 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;methane?
1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;methane has a molecular weight of 647.56 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;methane is sourced from PubChem (CID 157081501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).