[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone

C13H21N5O3 — CID 119541339

IUPAC[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone
SMILESCCCc1[nH]nc(C(=O)N2CCC(CNC)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O3/c1-3-4-10-12(18(20)21)11(16-15-10)13(19)17-6-5-9(8-17)7-14-2/h9,14H,3-8H2,1-2H3,(H,15,16)
InChIKeyWFVRDWLYAADVDN-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.95
Rot. Bonds6

About [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone

[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone (PubChem CID 119541339) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone
PubChem CID119541339
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone
SMILESCCCc1[nH]nc(C(=O)N2CCC(CNC)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O3/c1-3-4-10-12(18(20)21)11(16-15-10)13(19)17-6-5-9(8-17)7-14-2/h9,14H,3-8H2,1-2H3,(H,15,16)
InChIKeyWFVRDWLYAADVDN-UHFFFAOYSA-N
XLogP0.95
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[3-(aminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone
CID 119486165
(4-aminopiperidin-1-yl)-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119375799
(3-methylpiperazin-1-yl)-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119579590
N-(2-aminoethyl)-1-(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxamide
CID 119481533
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
CID 119539126
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone
CID 120810005
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 119538348
(5-fluoro-3-methyl-2-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541968
4-nitro-5-propyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-3-carboxamide;hydrochloride
CID 119513392
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-propylphenyl)methanone;hydrochloride
CID 119541577
N-[(2-hydroxycyclohexyl)methyl]-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide
CID 110003901
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride
CID 119541104

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone (CID 119541339) is [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone is CCCc1[nH]nc(C(=O)N2CCC(CNC)C2)c1[N+](=O)[O-].
What is the InChIKey of [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone?
The InChIKey is WFVRDWLYAADVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-3-4-10-12(18(20)21)11(16-15-10)13(19)17-6-5-9(8-17)7-14-2/h9,14H,3-8H2,1-2H3,(H,15,16).
What are the key properties of [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone?
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone has a molecular weight of 295.34 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 119541339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).