1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane

C34H28Cl2F2N8O4 — CID 159831333

IUPAC1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane
SMILESC.C.CCOC(=O)c1cn(Cc2cc(F)c3ncc(Cl)cc3c2)nc1C#N.N#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)O
InChIInChI=1S/C17H12ClFN4O2.C15H8ClFN4O2.2CH4/c1-2-25-17(24)13-9-23(22-15(13)6-20)8-10-3-11-5-12(18)7-21-16(11)14(19)4-10;16-10-3-9-1-8(2-12(17)14(9)19-5-10)6-21-7-11(15(22)23)13(4-18)20-21;;/h3-5,7,9H,2,8H2,1H3;1-3,5,7H,6H2,(H,22,23);2*1H4
InChIKeyNNMPOWDMSKHLID-UHFFFAOYSA-N
MW721.55 g/mol
LogP7.43
Rot. Bonds7

About 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane

1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane (PubChem CID 159831333) has the molecular formula C34H28Cl2F2N8O4 and a molecular weight of 721.55 g/mol. Its IUPAC name is 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane.

Molecular Properties

Compound Name1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane
PubChem CID159831333
Molecular FormulaC34H28Cl2F2N8O4
Molecular Weight721.55 g/mol
Exact Mass720.16
IUPAC Name1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane
SMILESC.C.CCOC(=O)c1cn(Cc2cc(F)c3ncc(Cl)cc3c2)nc1C#N.N#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)O
InChIInChI=1S/C17H12ClFN4O2.C15H8ClFN4O2.2CH4/c1-2-25-17(24)13-9-23(22-15(13)6-20)8-10-3-11-5-12(18)7-21-16(11)14(19)4-10;16-10-3-9-1-8(2-12(17)14(9)19-5-10)6-21-7-11(15(22)23)13(4-18)20-21;;/h3-5,7,9H,2,8H2,1H3;1-3,5,7H,6H2,(H,22,23);2*1H4
InChIKeyNNMPOWDMSKHLID-UHFFFAOYSA-N
XLogP7.43
TPSA172.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.55
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

sodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane;hydroxide
CID 159571381
sodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;hydroxide
CID 161168669
3-cyano-1-[(8-fluoro-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxylic acid
CID 163703459
ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylate;ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-iodopyrazole-4-carboxylate;methane
CID 161048059
1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)pyrazole-3-carbonitrile
CID 166896396
bis(N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;hydrochloride
CID 162055214
1-[[8-(aminomethyl)-3-methylquinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylic acid
CID 155129261
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-[(8-amino-3-chloroquinolin-6-yl)methyl]-4-(ethoxymethyl)pyrazole-3-carbonitrile
CID 155020174
ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate
CID 134178614
6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-3-cyanopyrazol-1-yl]methyl]-3-chloroquinoline-8-carboxamide
CID 134178607
1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)pyrazole-5-carbonitrile
CID 155020178

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane?
The IUPAC name of 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane (CID 159831333) is 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane.
What is the SMILES notation for 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane?
The canonical SMILES for 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane is C.C.CCOC(=O)c1cn(Cc2cc(F)c3ncc(Cl)cc3c2)nc1C#N.N#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)O.
What is the InChIKey of 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane?
The InChIKey is NNMPOWDMSKHLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O2.C15H8ClFN4O2.2CH4/c1-2-25-17(24)13-9-23(22-15(13)6-20)8-10-3-11-5-12(18)7-21-16(11)14(19)4-10;16-10-3-9-1-8(2-12(17)14(9)19-5-10)6-21-7-11(15(22)23)13(4-18)20-21;;/h3-5,7,9H,2,8H2,1H3;1-3,5,7H,6H2,(H,22,23);2*1H4.
What are the key properties of 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane?
1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane has a molecular weight of 721.55 g/mol, XLogP of 7.43, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane is sourced from PubChem (CID 159831333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).