(4-nitro-1H-pyrazol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

C12H18N6O3 — CID 120994785

IUPAC(4-nitro-1H-pyrazol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1[nH]ncc1[N+](=O)[O-])N1CCC(N2CCNCC2)C1
InChIInChI=1S/C12H18N6O3/c19-12(11-10(18(20)21)7-14-15-11)17-4-1-9(8-17)16-5-2-13-3-6-16/h7,9,13H,1-6,8H2,(H,14,15)
InChIKeyMOJFMIJUBDDAMY-UHFFFAOYSA-N
MW294.31 g/mol
LogP-0.56
Rot. Bonds3

About (4-nitro-1H-pyrazol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

(4-nitro-1H-pyrazol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 120994785) has the molecular formula C12H18N6O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is (4-nitro-1H-pyrazol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4-nitro-1H-pyrazol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
PubChem CID120994785
Molecular FormulaC12H18N6O3
Molecular Weight294.31 g/mol
Exact Mass294.14
IUPAC Name(4-nitro-1H-pyrazol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1[nH]ncc1[N+](=O)[O-])N1CCC(N2CCNCC2)C1
InChIInChI=1S/C12H18N6O3/c19-12(11-10(18(20)21)7-14-15-11)17-4-1-9(8-17)16-5-2-13-3-6-16/h7,9,13H,1-6,8H2,(H,14,15)
InChIKeyMOJFMIJUBDDAMY-UHFFFAOYSA-N
XLogP-0.56
TPSA107.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
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

(4-fluoro-2-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997859
(2-methyl-5-nitro-3-pyridinyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994943
(5-nitrothiophen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997241
[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995584
(3-methyl-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997266
(3-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996882
(5-nitro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996770
(4-amino-1H-pyrazol-5-yl)-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
CID 63168261
(3-bromo-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995986
[1-(3-nitrophenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996077
ethyl 3-nitro-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzoate
CID 120994504
(5-nitro-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996833

Frequently Asked Questions

What is the IUPAC name of (4-nitro-1H-pyrazol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (4-nitro-1H-pyrazol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (CID 120994785) is (4-nitro-1H-pyrazol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (4-nitro-1H-pyrazol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (4-nitro-1H-pyrazol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is O=C(c1[nH]ncc1[N+](=O)[O-])N1CCC(N2CCNCC2)C1.
What is the InChIKey of (4-nitro-1H-pyrazol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is MOJFMIJUBDDAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O3/c19-12(11-10(18(20)21)7-14-15-11)17-4-1-9(8-17)16-5-2-13-3-6-16/h7,9,13H,1-6,8H2,(H,14,15).
What are the key properties of (4-nitro-1H-pyrazol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
(4-nitro-1H-pyrazol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 294.31 g/mol, XLogP of -0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-1H-pyrazol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 120994785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).