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

C15H16N4O3 — CID 544950

IUPAC3,4-dihydro-2H-quinolin-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone
SMILESCCn1cc([N+](=O)[O-])c(C(=O)N2CCCc3ccccc32)n1
InChIInChI=1S/C15H16N4O3/c1-2-17-10-13(19(21)22)14(16-17)15(20)18-9-5-7-11-6-3-4-8-12(11)18/h3-4,6,8,10H,2,5,7,9H2,1H3
InChIKeyZZYHMPWJDMFYDN-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.40
Rot. Bonds3

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

3,4-dihydro-2H-quinolin-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone (PubChem CID 544950) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 3,4-dihydro-2H-quinolin-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-quinolin-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone
PubChem CID544950
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name3,4-dihydro-2H-quinolin-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone
SMILESCCn1cc([N+](=O)[O-])c(C(=O)N2CCCc3ccccc32)n1
InChIInChI=1S/C15H16N4O3/c1-2-17-10-13(19(21)22)14(16-17)15(20)18-9-5-7-11-6-3-4-8-12(11)18/h3-4,6,8,10H,2,5,7,9H2,1H3
InChIKeyZZYHMPWJDMFYDN-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
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

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
(1-Ethyl-4-nitropyrazol-3-yl)-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 4650086

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone?
The IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone (CID 544950) is 3,4-dihydro-2H-quinolin-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-quinolin-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone?
The canonical SMILES for 3,4-dihydro-2H-quinolin-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone is CCn1cc([N+](=O)[O-])c(C(=O)N2CCCc3ccccc32)n1.
What is the InChIKey of 3,4-dihydro-2H-quinolin-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone?
The InChIKey is ZZYHMPWJDMFYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-2-17-10-13(19(21)22)14(16-17)15(20)18-9-5-7-11-6-3-4-8-12(11)18/h3-4,6,8,10H,2,5,7,9H2,1H3.
What are the key properties of 3,4-dihydro-2H-quinolin-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone?
3,4-dihydro-2H-quinolin-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone has a molecular weight of 300.32 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-quinolin-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone is sourced from PubChem (CID 544950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).