N-(1-benzothiophen-3-ylmethyl)-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine

C16H18N4O2S — CID 133441060

IUPACN-(1-benzothiophen-3-ylmethyl)-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(N(C)Cc2csc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O2S/c1-4-13-15(20(21)22)16(19(3)17-13)18(2)9-11-10-23-14-8-6-5-7-12(11)14/h5-8,10H,4,9H2,1-3H3
InChIKeyOWJDHPGEWYNDAF-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.74
Rot. Bonds5

About N-(1-benzothiophen-3-ylmethyl)-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine

N-(1-benzothiophen-3-ylmethyl)-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine (PubChem CID 133441060) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine
PubChem CID133441060
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(N(C)Cc2csc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O2S/c1-4-13-15(20(21)22)16(19(3)17-13)18(2)9-11-10-23-14-8-6-5-7-12(11)14/h5-8,10H,4,9H2,1-3H3
InChIKeyOWJDHPGEWYNDAF-UHFFFAOYSA-N
XLogP3.74
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(4-chlorophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine
CID 133423548
N-[(4-bromophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine
CID 133424102
3-ethyl-N,N,1-trimethyl-4-nitropyrazol-5-amine
CID 130557668
1-cyclopropyl-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N-methylethane-1,2-diamine
CID 116653456
1-(1-benzothiophen-3-yl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine
CID 75510404
N-cyclohexyl-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine
CID 133423374
2-[ethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethanol
CID 66013849
2-[carboxymethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]acetic acid
CID 66015955
4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]cyclohexan-1-one
CID 79120535
2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]-2-methylpropanoic acid
CID 66015351
[1-benzothiophen-3-ylmethyl(methyl)amino]methanol
CID 115229231
ethane;3-ethyl-1-benzothiophene;bis(3-methyl-1-benzothiophene)
CID 142901816

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine (CID 133441060) is N-(1-benzothiophen-3-ylmethyl)-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine is CCc1nn(C)c(N(C)Cc2csc3ccccc23)c1[N+](=O)[O-].
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is OWJDHPGEWYNDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-4-13-15(20(21)22)16(19(3)17-13)18(2)9-11-10-23-14-8-6-5-7-12(11)14/h5-8,10H,4,9H2,1-3H3.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine?
N-(1-benzothiophen-3-ylmethyl)-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 330.41 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 133441060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).