[(1S)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitro-1H-pyrazol-5-yl)methanone

C14H13FN4O3 — CID 99780478

IUPAC[(1S)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitro-1H-pyrazol-5-yl)methanone
SMILESC[C@H]1c2c(F)cccc2CCN1C(=O)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C14H13FN4O3/c1-8-12-9(3-2-4-10(12)15)5-6-18(8)14(20)13-11(19(21)22)7-16-17-13/h2-4,7-8H,5-6H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyNGTVEHHPQJLYSW-QMMMGPOBSA-N
MW304.28 g/mol
LogP2.22
Rot. Bonds2

About [(1S)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitro-1H-pyrazol-5-yl)methanone

[(1S)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitro-1H-pyrazol-5-yl)methanone (PubChem CID 99780478) has the molecular formula C14H13FN4O3 and a molecular weight of 304.28 g/mol. Its IUPAC name is [(1S)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitro-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(1S)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitro-1H-pyrazol-5-yl)methanone
PubChem CID99780478
Molecular FormulaC14H13FN4O3
Molecular Weight304.28 g/mol
Exact Mass304.10
IUPAC Name[(1S)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitro-1H-pyrazol-5-yl)methanone
SMILESC[C@H]1c2c(F)cccc2CCN1C(=O)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C14H13FN4O3/c1-8-12-9(3-2-4-10(12)15)5-6-18(8)14(20)13-11(19(21)22)7-16-17-13/h2-4,7-8H,5-6H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyNGTVEHHPQJLYSW-QMMMGPOBSA-N
XLogP2.22
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitro-1H-pyrazol-5-yl)methanone?
The IUPAC name of [(1S)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitro-1H-pyrazol-5-yl)methanone (CID 99780478) is [(1S)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitro-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(1S)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitro-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(1S)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitro-1H-pyrazol-5-yl)methanone is C[C@H]1c2c(F)cccc2CCN1C(=O)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of [(1S)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitro-1H-pyrazol-5-yl)methanone?
The InChIKey is NGTVEHHPQJLYSW-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H13FN4O3/c1-8-12-9(3-2-4-10(12)15)5-6-18(8)14(20)13-11(19(21)22)7-16-17-13/h2-4,7-8H,5-6H2,1H3,(H,16,17)/t8-/m0/s1.
What are the key properties of [(1S)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitro-1H-pyrazol-5-yl)methanone?
[(1S)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitro-1H-pyrazol-5-yl)methanone has a molecular weight of 304.28 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitro-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 99780478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).