3-ethyl-1-methyl-N-(2-naphthalen-1-yloxyethyl)-4-nitropyrazol-5-amine

C18H20N4O3 — CID 133441156

IUPAC3-ethyl-1-methyl-N-(2-naphthalen-1-yloxyethyl)-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NCCOc2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O3/c1-3-15-17(22(23)24)18(21(2)20-15)19-11-12-25-16-10-6-8-13-7-4-5-9-14(13)16/h4-10,19H,3,11-12H2,1-2H3
InChIKeyIPGYMRPGVXXCOE-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.53
Rot. Bonds7

About 3-ethyl-1-methyl-N-(2-naphthalen-1-yloxyethyl)-4-nitropyrazol-5-amine

3-ethyl-1-methyl-N-(2-naphthalen-1-yloxyethyl)-4-nitropyrazol-5-amine (PubChem CID 133441156) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-ethyl-1-methyl-N-(2-naphthalen-1-yloxyethyl)-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name3-ethyl-1-methyl-N-(2-naphthalen-1-yloxyethyl)-4-nitropyrazol-5-amine
PubChem CID133441156
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name3-ethyl-1-methyl-N-(2-naphthalen-1-yloxyethyl)-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NCCOc2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O3/c1-3-15-17(22(23)24)18(21(2)20-15)19-11-12-25-16-10-6-8-13-7-4-5-9-14(13)16/h4-10,19H,3,11-12H2,1-2H3
InChIKeyIPGYMRPGVXXCOE-UHFFFAOYSA-N
XLogP3.53
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-methyl-4-nitro-N-(2-pyridin-3-yloxyethyl)pyrazol-5-amine
CID 133441528
N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66016746
2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-6-methoxyphenol
CID 133448261
3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine
CID 66015007
N-ethyl-N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66015428
3-ethyl-N-(2-methoxy-2-phenylethyl)-1-methyl-4-nitropyrazol-5-amine
CID 133441187
methyl 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate
CID 66015783
4-[2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol
CID 66015387
3-ethyl-1-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitropyrazol-5-amine
CID 104626425
N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 66015633
3-ethyl-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133441121
N-(2-butoxyethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66019608

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-N-(2-naphthalen-1-yloxyethyl)-4-nitropyrazol-5-amine?
The IUPAC name of 3-ethyl-1-methyl-N-(2-naphthalen-1-yloxyethyl)-4-nitropyrazol-5-amine (CID 133441156) is 3-ethyl-1-methyl-N-(2-naphthalen-1-yloxyethyl)-4-nitropyrazol-5-amine.
What is the SMILES notation for 3-ethyl-1-methyl-N-(2-naphthalen-1-yloxyethyl)-4-nitropyrazol-5-amine?
The canonical SMILES for 3-ethyl-1-methyl-N-(2-naphthalen-1-yloxyethyl)-4-nitropyrazol-5-amine is CCc1nn(C)c(NCCOc2cccc3ccccc23)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-1-methyl-N-(2-naphthalen-1-yloxyethyl)-4-nitropyrazol-5-amine?
The InChIKey is IPGYMRPGVXXCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-3-15-17(22(23)24)18(21(2)20-15)19-11-12-25-16-10-6-8-13-7-4-5-9-14(13)16/h4-10,19H,3,11-12H2,1-2H3.
What are the key properties of 3-ethyl-1-methyl-N-(2-naphthalen-1-yloxyethyl)-4-nitropyrazol-5-amine?
3-ethyl-1-methyl-N-(2-naphthalen-1-yloxyethyl)-4-nitropyrazol-5-amine has a molecular weight of 340.38 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-N-(2-naphthalen-1-yloxyethyl)-4-nitropyrazol-5-amine is sourced from PubChem (CID 133441156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).