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

C12H19N5O3 — CID 119486165

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone
SMILESCCCc1[nH]nc(C(=O)N2CCC(CN)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O3/c1-2-3-9-11(17(19)20)10(15-14-9)12(18)16-5-4-8(6-13)7-16/h8H,2-7,13H2,1H3,(H,14,15)
InChIKeyYCXDWRMQHQBCRL-UHFFFAOYSA-N
MW281.32 g/mol
LogP0.69
Rot. Bonds5

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

[3-(aminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone (PubChem CID 119486165) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone
PubChem CID119486165
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone
SMILESCCCc1[nH]nc(C(=O)N2CCC(CN)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O3/c1-2-3-9-11(17(19)20)10(15-14-9)12(18)16-5-4-8(6-13)7-16/h8H,2-7,13H2,1H3,(H,14,15)
InChIKeyYCXDWRMQHQBCRL-UHFFFAOYSA-N
XLogP0.69
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.69
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]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone
CID 119541339
(4-aminopiperidin-1-yl)-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119375799
N-(2-aminoethyl)-1-(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxamide
CID 119481533
(3-methylpiperazin-1-yl)-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119579590
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone
CID 120810005
(4-amino-5-ethyl-1H-pyrazol-3-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796732
N-[(2-hydroxycyclohexyl)methyl]-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide
CID 110003901
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 62067468
2-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]acetic acid
CID 119350056
[4-(aminomethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119423630
[3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 55030749
4-nitro-5-propyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-3-carboxamide;hydrochloride
CID 119513392

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone (CID 119486165) is [3-(aminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone is CCCc1[nH]nc(C(=O)N2CCC(CN)C2)c1[N+](=O)[O-].
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone?
The InChIKey is YCXDWRMQHQBCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-2-3-9-11(17(19)20)10(15-14-9)12(18)16-5-4-8(6-13)7-16/h8H,2-7,13H2,1H3,(H,14,15).
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone has a molecular weight of 281.32 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 119486165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).