[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone

C14H17N5O3 — CID 119539126

IUPAC[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
SMILESCNCC1CCN(C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)C1
InChIInChI=1S/C14H17N5O3/c1-15-7-9-4-5-18(8-9)14(20)13-11-6-10(19(21)22)2-3-12(11)16-17-13/h2-3,6,9,15H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyGOOCAEGFULDVGC-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.15
Rot. Bonds4

About [3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone

[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone (PubChem CID 119539126) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is [3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
PubChem CID119539126
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
SMILESCNCC1CCN(C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)C1
InChIInChI=1S/C14H17N5O3/c1-15-7-9-4-5-18(8-9)14(20)13-11-6-10(19(21)22)2-3-12(11)16-17-13/h2-3,6,9,15H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyGOOCAEGFULDVGC-UHFFFAOYSA-N
XLogP1.15
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.15
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

(2-iodo-4-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119542385
(2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542171
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 119538348
N-(2-aminoethyl)-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-3-carboxamide;hydrochloride
CID 119479853
N-[(4-fluorophenyl)methyl]-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-4-carboxamide
CID 78902097
4-(5-nitro-1H-indazole-3-carbonyl)morpholine-2-carboxylic acid
CID 119239312
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
CID 120805645
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone
CID 119541339
[(3S)-3-aminopyrrolidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
CID 124698924
(2-chloro-4-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395857
(2-fluoro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250522
(2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543750

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone?
The IUPAC name of [3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone (CID 119539126) is [3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone.
What is the SMILES notation for [3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone?
The canonical SMILES for [3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone is CNCC1CCN(C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)C1.
What is the InChIKey of [3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone?
The InChIKey is GOOCAEGFULDVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-15-7-9-4-5-18(8-9)14(20)13-11-6-10(19(21)22)2-3-12(11)16-17-13/h2-3,6,9,15H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of [3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone?
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone has a molecular weight of 303.32 g/mol, XLogP of 1.15, 4 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]-(5-nitro-1H-indazol-3-yl)methanone is sourced from PubChem (CID 119539126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).