N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine

C18H25N5O4 — CID 133277887

IUPACN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCOc1cc2c(cc1OC)CN(CCNc1c([N+](=O)[O-])c(C)nn1C)CC2
InChIInChI=1S/C18H25N5O4/c1-12-17(23(24)25)18(21(2)20-12)19-6-8-22-7-5-13-9-15(26-3)16(27-4)10-14(13)11-22/h9-10,19H,5-8,11H2,1-4H3
InChIKeyMXICCJFTNJHYEV-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.12
Rot. Bonds7

About N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine

N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 133277887) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID133277887
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC NameN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCOc1cc2c(cc1OC)CN(CCNc1c([N+](=O)[O-])c(C)nn1C)CC2
InChIInChI=1S/C18H25N5O4/c1-12-17(23(24)25)18(21(2)20-12)19-6-8-22-7-5-13-9-15(26-3)16(27-4)10-14(13)11-22/h9-10,19H,5-8,11H2,1-4H3
InChIKeyMXICCJFTNJHYEV-UHFFFAOYSA-N
XLogP2.12
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]phenyl]acetamide
CID 141275639
6,7-dimethoxy-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 53390918
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]prop-2-en-1-amine
CID 62573756
N-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 47983891
3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol
CID 43554268
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]butan-1-amine
CID 62573755
4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[(2-nitrophenyl)methyl]aniline
CID 141405014
6,7-dimethoxy-2-[(5-nitrothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 71891106
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-amine
CID 54942886
1,3-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitropyrazol-5-amine
CID 78955231
3-methyl-4-nitro-1-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine
CID 66028892

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine (CID 133277887) is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine is COc1cc2c(cc1OC)CN(CCNc1c([N+](=O)[O-])c(C)nn1C)CC2.
What is the InChIKey of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is MXICCJFTNJHYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4/c1-12-17(23(24)25)18(21(2)20-12)19-6-8-22-7-5-13-9-15(26-3)16(27-4)10-14(13)11-22/h9-10,19H,5-8,11H2,1-4H3.
What are the key properties of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 375.43 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 133277887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).