3,4-dihydro-1H-isoquinolin-2-yl-(1-ethyl-4-nitropyrazol-5-yl)methanone

C15H16N4O3 — CID 1084300

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(1-ethyl-4-nitropyrazol-5-yl)methanone
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C15H16N4O3/c1-2-18-14(13(9-16-18)19(21)22)15(20)17-8-7-11-5-3-4-6-12(11)10-17/h3-6,9H,2,7-8,10H2,1H3
InChIKeyGQJXSTMMFQSOOM-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.01
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-(1-ethyl-4-nitropyrazol-5-yl)methanone

3,4-dihydro-1H-isoquinolin-2-yl-(1-ethyl-4-nitropyrazol-5-yl)methanone (PubChem CID 1084300) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(1-ethyl-4-nitropyrazol-5-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(1-ethyl-4-nitropyrazol-5-yl)methanone
PubChem CID1084300
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(1-ethyl-4-nitropyrazol-5-yl)methanone
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C15H16N4O3/c1-2-18-14(13(9-16-18)19(21)22)15(20)17-8-7-11-5-3-4-6-12(11)10-17/h3-6,9H,2,7-8,10H2,1H3
InChIKeyGQJXSTMMFQSOOM-UHFFFAOYSA-N
XLogP2.01
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

1-({1-ethyl-4-nitro-1H-pyrazol-3-yl}carbonyl)-1,2,3,4-tetrahydroquinoline
CID 544950
N-benzyl-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 677126
1-methyl-N-(2-methylphenyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 920251
N-(3,4-dimethylphenyl)-1-ethyl-4-nitro-1H-pyrazole-5-carboxamide
CID 1084302
2-[(4-nitro-1H-pyrazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline
CID 2980507
2-methyl-4-nitro-N-(4-phenylphenyl)pyrazole-3-carboxamide
CID 712435
N-(3,4-dimethylphenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 747514
N-benzyl-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 747520
1-methyl-4-nitro-N-phenyl-1H-pyrazole-5-carboxamide
CID 839983
1-methyl-4-{[(E)-(2-nitrophenyl)methylidene]amino}-1H-pyrazole-5-carboxamide
CID 1915318
4-nitro-1-methyl-N-[4-(piperidin-1-ylcarbonyl)phenyl]-1H-pyrazole-3-carboxamide
CID 1223865
1-ethyl-4-nitro-N-[4-(1-piperidinylcarbonyl)phenyl]-1H-pyrazole-5-carboxamide
CID 1225551

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(1-ethyl-4-nitropyrazol-5-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(1-ethyl-4-nitropyrazol-5-yl)methanone (CID 1084300) is 3,4-dihydro-1H-isoquinolin-2-yl-(1-ethyl-4-nitropyrazol-5-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(1-ethyl-4-nitropyrazol-5-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(1-ethyl-4-nitropyrazol-5-yl)methanone is CCn1ncc([N+](=O)[O-])c1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(1-ethyl-4-nitropyrazol-5-yl)methanone?
The InChIKey is GQJXSTMMFQSOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-2-18-14(13(9-16-18)19(21)22)15(20)17-8-7-11-5-3-4-6-12(11)10-17/h3-6,9H,2,7-8,10H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(1-ethyl-4-nitropyrazol-5-yl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(1-ethyl-4-nitropyrazol-5-yl)methanone has a molecular weight of 300.32 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-(1-ethyl-4-nitropyrazol-5-yl)methanone is sourced from PubChem (CID 1084300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).