1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]ethanamine

C12H21N5O2 — CID 103976800

IUPAC1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]ethanamine
SMILESCCn1nc(C)c([N+](=O)[O-])c1N1CCC(C(C)N)C1
InChIInChI=1S/C12H21N5O2/c1-4-16-12(11(17(18)19)9(3)14-16)15-6-5-10(7-15)8(2)13/h8,10H,4-7,13H2,1-3H3
InChIKeyJXFZSEWKGWQYQX-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.29
Rot. Bonds4

About 1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]ethanamine

1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]ethanamine (PubChem CID 103976800) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]ethanamine
PubChem CID103976800
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]ethanamine
SMILESCCn1nc(C)c([N+](=O)[O-])c1N1CCC(C(C)N)C1
InChIInChI=1S/C12H21N5O2/c1-4-16-12(11(17(18)19)9(3)14-16)15-6-5-10(7-15)8(2)13/h8,10H,4-7,13H2,1-3H3
InChIKeyJXFZSEWKGWQYQX-UHFFFAOYSA-N
XLogP1.29
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.29
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-[1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-yl]ethanamine
CID 66028595
1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol
CID 106837306
(3R)-1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-ol
CID 104892733
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)azetidin-3-ol
CID 66012841
1-cyclopropyl-6-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 122145567
3-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-ol
CID 114680906
(2R)-2-(cyclopropylmethoxymethyl)-4-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)morpholine
CID 124888980
N-[[(3R)-1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]methyl]-6-methylpyridin-2-amine
CID 99836664
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-3-methylbutan-2-amine
CID 66011109
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidine-2-carbaldehyde
CID 66012079
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-methylpiperidine-4-carboxylic acid
CID 66012964
1-[1-(4-amino-1-ethyl-3-methylpyrazol-5-yl)pyrrolidin-3-yl]ethanol
CID 112624222

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]ethanamine?
The IUPAC name of 1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]ethanamine (CID 103976800) is 1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]ethanamine is CCn1nc(C)c([N+](=O)[O-])c1N1CCC(C(C)N)C1.
What is the InChIKey of 1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]ethanamine?
The InChIKey is JXFZSEWKGWQYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-4-16-12(11(17(18)19)9(3)14-16)15-6-5-10(7-15)8(2)13/h8,10H,4-7,13H2,1-3H3.
What are the key properties of 1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]ethanamine?
1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]ethanamine has a molecular weight of 267.33 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]ethanamine is sourced from PubChem (CID 103976800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).