3-cyano-1-[(8-fluoro-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxylic acid

C16H11FN4O2 — CID 163703459

IUPAC3-cyano-1-[(8-fluoro-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxylic acid
SMILESCc1cnc2c(F)cc(Cn3cc(C(=O)O)c(C#N)n3)cc2c1
InChIInChI=1S/C16H11FN4O2/c1-9-2-11-3-10(4-13(17)15(11)19-6-9)7-21-8-12(16(22)23)14(5-18)20-21/h2-4,6,8H,7H2,1H3,(H,22,23)
InChIKeyKDAWPOFEBWIKLJ-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.50
Rot. Bonds3

About 3-cyano-1-[(8-fluoro-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxylic acid

3-cyano-1-[(8-fluoro-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxylic acid (PubChem CID 163703459) has the molecular formula C16H11FN4O2 and a molecular weight of 310.29 g/mol. Its IUPAC name is 3-cyano-1-[(8-fluoro-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-cyano-1-[(8-fluoro-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxylic acid
PubChem CID163703459
Molecular FormulaC16H11FN4O2
Molecular Weight310.29 g/mol
Exact Mass310.09
IUPAC Name3-cyano-1-[(8-fluoro-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxylic acid
SMILESCc1cnc2c(F)cc(Cn3cc(C(=O)O)c(C#N)n3)cc2c1
InChIInChI=1S/C16H11FN4O2/c1-9-2-11-3-10(4-13(17)15(11)19-6-9)7-21-8-12(16(22)23)14(5-18)20-21/h2-4,6,8H,7H2,1H3,(H,22,23)
InChIKeyKDAWPOFEBWIKLJ-UHFFFAOYSA-N
XLogP2.50
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[8-(aminomethyl)-3-methylquinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylic acid
CID 155129261
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
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
4-acetyl-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-3-carboxamide
CID 145441090
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
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
3-cyano-1-propylpyrazole-4-carboxylic acid
CID 134178834
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
6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-3-cyanopyrazol-1-yl]methyl]-3-chloroquinoline-8-carboxamide
CID 134178607
N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyano-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 86344933
1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 114012415

Frequently Asked Questions

What is the IUPAC name of 3-cyano-1-[(8-fluoro-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-cyano-1-[(8-fluoro-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxylic acid (CID 163703459) is 3-cyano-1-[(8-fluoro-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-cyano-1-[(8-fluoro-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-cyano-1-[(8-fluoro-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxylic acid is Cc1cnc2c(F)cc(Cn3cc(C(=O)O)c(C#N)n3)cc2c1.
What is the InChIKey of 3-cyano-1-[(8-fluoro-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxylic acid?
The InChIKey is KDAWPOFEBWIKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O2/c1-9-2-11-3-10(4-13(17)15(11)19-6-9)7-21-8-12(16(22)23)14(5-18)20-21/h2-4,6,8H,7H2,1H3,(H,22,23).
What are the key properties of 3-cyano-1-[(8-fluoro-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxylic acid?
3-cyano-1-[(8-fluoro-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxylic acid has a molecular weight of 310.29 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1-[(8-fluoro-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 163703459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).