5-[8-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]-1H-pyrazole-4-carbonitrile

C15H13FN4O2 — CID 154847002

IUPAC5-[8-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1cn[nH]c1C(=O)N1CC(CO)Cc2cccc(F)c21
InChIInChI=1S/C15H13FN4O2/c16-12-3-1-2-10-4-9(8-21)7-20(14(10)12)15(22)13-11(5-17)6-18-19-13/h1-3,6,9,21H,4,7-8H2,(H,18,19)
InChIKeyUINMKXFWRLVBMT-UHFFFAOYSA-N
MW300.29 g/mol
LogP1.23
Rot. Bonds2

About 5-[8-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]-1H-pyrazole-4-carbonitrile

5-[8-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]-1H-pyrazole-4-carbonitrile (PubChem CID 154847002) has the molecular formula C15H13FN4O2 and a molecular weight of 300.29 g/mol. Its IUPAC name is 5-[8-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[8-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]-1H-pyrazole-4-carbonitrile
PubChem CID154847002
Molecular FormulaC15H13FN4O2
Molecular Weight300.29 g/mol
Exact Mass300.10
IUPAC Name5-[8-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1cn[nH]c1C(=O)N1CC(CO)Cc2cccc(F)c21
InChIInChI=1S/C15H13FN4O2/c16-12-3-1-2-10-4-9(8-21)7-20(14(10)12)15(22)13-11(5-17)6-18-19-13/h1-3,6,9,21H,4,7-8H2,(H,18,19)
InChIKeyUINMKXFWRLVBMT-UHFFFAOYSA-N
XLogP1.23
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(8-hydroxy-4-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-1H-pyrazole-4-carbonitrile
CID 154846954
[8-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-[(4R)-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl]methanone
CID 166254911
(2-fluoro-6-pyrazol-1-ylphenyl)-[3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 167802031
2-(4-ethoxyphenyl)-1-[8-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 138055054
[1-[(5-chloro-1,3-thiazol-2-yl)methyl]-8-fluoro-3,4-dihydro-2H-quinolin-3-yl]methanol
CID 126821416
tert-butyl 3-cyano-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83762930
3-(8-fluoro-3-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-N,N-dimethylbenzamide
CID 138030894
[(3S)-8-fluoro-1,2,3,4-tetrahydroquinolin-3-yl]methanol
CID 42333638
4-cyano-N-[3-[1-(cyclopropylmethyl)triazol-4-yl]-4-fluorophenyl]-1H-pyrazole-5-carboxamide
CID 154856224
1-(4-cyano-1H-pyrazol-5-yl)-3-(2-fluorophenyl)urea
CID 79503483
2-fluoro-6-[(2R,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]sulfonylbenzonitrile
CID 97253290
2-fluoro-6-[4-(5-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile
CID 91661012

Frequently Asked Questions

What is the IUPAC name of 5-[8-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-[8-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]-1H-pyrazole-4-carbonitrile (CID 154847002) is 5-[8-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[8-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-[8-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]-1H-pyrazole-4-carbonitrile is N#Cc1cn[nH]c1C(=O)N1CC(CO)Cc2cccc(F)c21.
What is the InChIKey of 5-[8-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]-1H-pyrazole-4-carbonitrile?
The InChIKey is UINMKXFWRLVBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O2/c16-12-3-1-2-10-4-9(8-21)7-20(14(10)12)15(22)13-11(5-17)6-18-19-13/h1-3,6,9,21H,4,7-8H2,(H,18,19).
What are the key properties of 5-[8-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]-1H-pyrazole-4-carbonitrile?
5-[8-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]-1H-pyrazole-4-carbonitrile has a molecular weight of 300.29 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-fluoro-3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 154847002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).