2-[(1-ethylpyrazol-3-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C16H18FN3O2 — CID 166282973

IUPAC2-[(1-ethylpyrazol-3-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCCn1ccc(CN2CCc3c(cc(F)cc3C(=O)O)C2)n1
InChIInChI=1S/C16H18FN3O2/c1-2-20-6-3-13(18-20)10-19-5-4-14-11(9-19)7-12(17)8-15(14)16(21)22/h3,6-8H,2,4-5,9-10H2,1H3,(H,21,22)
InChIKeyCULIZAZDXVTHOE-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.30
Rot. Bonds4

About 2-[(1-ethylpyrazol-3-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-[(1-ethylpyrazol-3-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 166282973) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-3-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-3-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID166282973
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name2-[(1-ethylpyrazol-3-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCCn1ccc(CN2CCc3c(cc(F)cc3C(=O)O)C2)n1
InChIInChI=1S/C16H18FN3O2/c1-2-20-6-3-13(18-20)10-19-5-4-14-11(9-19)7-12(17)8-15(14)16(21)22/h3,6-8H,2,4-5,9-10H2,1H3,(H,21,22)
InChIKeyCULIZAZDXVTHOE-UHFFFAOYSA-N
XLogP2.30
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-fluoro-2-[(3-methoxypyrazin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 167867959
2-[[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid
CID 146135814
7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 154851101
2-[1-[(1-ethylpyrazol-3-yl)methyl]-3,4-dihydro-2H-quinolin-7-yl]acetic acid
CID 166305840
2-[(3-chloro-5-hydroxyphenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 146097115
2-(1-ethylpyrazol-3-yl)acetamide
CID 130626486
2-[[(1-ethylpyrazol-3-yl)methylamino]methyl]benzoic acid;hydrochloride
CID 126966178
(3S,4S)-4-(dimethylamino)-1-[(1-ethylpyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 131894897
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid
CID 117216101
2-[9-[(1-ethylpyrazol-3-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
CID 70769966
2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559625
6-[(1-phenylpyrazol-3-yl)methyl]-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one
CID 71926440

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-3-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-[(1-ethylpyrazol-3-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 166282973) is 2-[(1-ethylpyrazol-3-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-[(1-ethylpyrazol-3-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-[(1-ethylpyrazol-3-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is CCn1ccc(CN2CCc3c(cc(F)cc3C(=O)O)C2)n1.
What is the InChIKey of 2-[(1-ethylpyrazol-3-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is CULIZAZDXVTHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-2-20-6-3-13(18-20)10-19-5-4-14-11(9-19)7-12(17)8-15(14)16(21)22/h3,6-8H,2,4-5,9-10H2,1H3,(H,21,22).
What are the key properties of 2-[(1-ethylpyrazol-3-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-[(1-ethylpyrazol-3-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrazol-3-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 166282973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).