[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone

C14H17N5O3 — CID 120805645

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
SMILESCC1(CN)CCN(C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)C1
InChIInChI=1S/C14H17N5O3/c1-14(7-15)4-5-18(8-14)13(20)12-10-6-9(19(21)22)2-3-11(10)16-17-12/h2-3,6H,4-5,7-8,15H2,1H3,(H,16,17)
InChIKeyRCUAONAERRYZPI-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.28
Rot. Bonds3

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone (PubChem CID 120805645) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
PubChem CID120805645
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
SMILESCC1(CN)CCN(C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)C1
InChIInChI=1S/C14H17N5O3/c1-14(7-15)4-5-18(8-14)13(20)12-10-6-9(19(21)22)2-3-11(10)16-17-12/h2-3,6H,4-5,7-8,15H2,1H3,(H,16,17)
InChIKeyRCUAONAERRYZPI-UHFFFAOYSA-N
XLogP1.28
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.28
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-(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-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone
CID 120807391
4-(5-nitro-1H-indazole-3-carbonyl)morpholine-2-carboxylic acid
CID 119239312
N-(2-aminoethyl)-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-3-carboxamide;hydrochloride
CID 119479853
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120805166
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone
CID 120806877
(3aS,6aR)-2-(5-nitro-1H-indazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682761
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone;hydrochloride
CID 120743019
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride
CID 120804354
(2,3-dimethylpiperazin-1-yl)-(5-nitro-1H-indazol-3-yl)methanone;hydrochloride
CID 120571128
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 120804781

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone (CID 120805645) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone is CC1(CN)CCN(C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)C1.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone?
The InChIKey is RCUAONAERRYZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-14(7-15)4-5-18(8-14)13(20)12-10-6-9(19(21)22)2-3-11(10)16-17-12/h2-3,6H,4-5,7-8,15H2,1H3,(H,16,17).
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone has a molecular weight of 303.32 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone is sourced from PubChem (CID 120805645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).