1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride

C11H18ClN5O3 — CID 119649698

IUPAC1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride
SMILESCNCC1CCCN1C(=O)Cn1cc([N+](=O)[O-])cn1.Cl
InChIInChI=1S/C11H17N5O3.ClH/c1-12-5-9-3-2-4-15(9)11(17)8-14-7-10(6-13-14)16(18)19;/h6-7,9,12H,2-5,8H2,1H3;1H
InChIKeyGTYMQJUDSKYPCU-UHFFFAOYSA-N
MW303.75 g/mol
LogP0.42
Rot. Bonds5

About 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride (PubChem CID 119649698) has the molecular formula C11H18ClN5O3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride
PubChem CID119649698
Molecular FormulaC11H18ClN5O3
Molecular Weight303.75 g/mol
Exact Mass303.11
IUPAC Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride
SMILESCNCC1CCCN1C(=O)Cn1cc([N+](=O)[O-])cn1.Cl
InChIInChI=1S/C11H17N5O3.ClH/c1-12-5-9-3-2-4-15(9)11(17)8-14-7-10(6-13-14)16(18)19;/h6-7,9,12H,2-5,8H2,1H3;1H
InChIKeyGTYMQJUDSKYPCU-UHFFFAOYSA-N
XLogP0.42
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 50.42
H-Bond Donors ≤ 51
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

1-[2-(aminomethyl)piperidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride
CID 119467272
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
CID 119649810
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 81483957
3-amino-N-[[1-[3-(4-nitropyrazol-1-yl)propanoyl]piperidin-2-yl]methyl]propanamide
CID 120579109
3-methyl-1-[2-(4-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 102775407
1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 17383712
(3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 81125826
2-(methylaminomethyl)-N-(4-nitrophenyl)pyrrolidine-1-carboxamide
CID 115316419
1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 124595842
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 106672071
[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
CID 119649039
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
CID 119649287

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride?
The IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride (CID 119649698) is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride?
The canonical SMILES for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride is CNCC1CCCN1C(=O)Cn1cc([N+](=O)[O-])cn1.Cl.
What is the InChIKey of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride?
The InChIKey is GTYMQJUDSKYPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3.ClH/c1-12-5-9-3-2-4-15(9)11(17)8-14-7-10(6-13-14)16(18)19;/h6-7,9,12H,2-5,8H2,1H3;1H.
What are the key properties of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride?
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride has a molecular weight of 303.75 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 119649698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).