1-(1-ethylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine

C11H16N6O2 — CID 22194303

IUPAC1-(1-ethylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine
SMILESCCn1cc(CN(C)Cn2cc([N+](=O)[O-])cn2)cn1
InChIInChI=1S/C11H16N6O2/c1-3-15-7-10(4-12-15)6-14(2)9-16-8-11(5-13-16)17(18)19/h4-5,7-8H,3,6,9H2,1-2H3
InChIKeyABHMCUNVVFODLD-UHFFFAOYSA-N
MW264.29 g/mol
LogP1.10
Rot. Bonds6

About 1-(1-ethylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine

1-(1-ethylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine (PubChem CID 22194303) has the molecular formula C11H16N6O2 and a molecular weight of 264.29 g/mol. Its IUPAC name is 1-(1-ethylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1-ethylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine
PubChem CID22194303
Molecular FormulaC11H16N6O2
Molecular Weight264.29 g/mol
Exact Mass264.13
IUPAC Name1-(1-ethylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine
SMILESCCn1cc(CN(C)Cn2cc([N+](=O)[O-])cn2)cn1
InChIInChI=1S/C11H16N6O2/c1-3-15-7-10(4-12-15)6-14(2)9-16-8-11(5-13-16)17(18)19/h4-5,7-8H,3,6,9H2,1-2H3
InChIKeyABHMCUNVVFODLD-UHFFFAOYSA-N
XLogP1.10
TPSA82.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methyl-N-[(4-nitropyrazol-1-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 22196621
4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid
CID 62126061
N-[(1-ethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 103569272
1-butyl-4-nitropyrazole
CID 50999673
4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]aniline
CID 62127965
fluoroethane;1-(2-fluoroethyl)-4-nitropyrazole
CID 176710740
ethyl 3-[(1-ethylpyrazol-4-yl)methyl-methylamino]propanoate
CID 55040533
4-nitro-1-octylpyrazole
CID 50999936
N'-[(1-ethylpyrazol-4-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79652366
1,4-diethylpyrazole;ethane
CID 143641951
1-(3-chloro-5-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine
CID 77079167
2-[(1-ethylpyrazol-4-yl)methyl-methylamino]-N'-hydroxyethanimidamide
CID 76936309

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine?
The IUPAC name of 1-(1-ethylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine (CID 22194303) is 1-(1-ethylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine.
What is the SMILES notation for 1-(1-ethylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine?
The canonical SMILES for 1-(1-ethylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine is CCn1cc(CN(C)Cn2cc([N+](=O)[O-])cn2)cn1.
What is the InChIKey of 1-(1-ethylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine?
The InChIKey is ABHMCUNVVFODLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O2/c1-3-15-7-10(4-12-15)6-14(2)9-16-8-11(5-13-16)17(18)19/h4-5,7-8H,3,6,9H2,1-2H3.
What are the key properties of 1-(1-ethylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine?
1-(1-ethylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine has a molecular weight of 264.29 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine is sourced from PubChem (CID 22194303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).