2-[4-(5-nitro-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C14H20N6O4 — CID 136541689

IUPAC2-[4-(5-nitro-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(C(=O)c2cc([N+](=O)[O-])[nH]n2)CC1)N1CCCC1
InChIInChI=1S/C14H20N6O4/c21-13(18-3-1-2-4-18)10-17-5-7-19(8-6-17)14(22)11-9-12(16-15-11)20(23)24/h9H,1-8,10H2,(H,15,16)
InChIKeyYPQSZSJVLHJRTH-UHFFFAOYSA-N
MW336.35 g/mol
LogP-0.30
Rot. Bonds4

About 2-[4-(5-nitro-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-(5-nitro-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 136541689) has the molecular formula C14H20N6O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-[4-(5-nitro-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(5-nitro-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID136541689
Molecular FormulaC14H20N6O4
Molecular Weight336.35 g/mol
Exact Mass336.15
IUPAC Name2-[4-(5-nitro-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(C(=O)c2cc([N+](=O)[O-])[nH]n2)CC1)N1CCCC1
InChIInChI=1S/C14H20N6O4/c21-13(18-3-1-2-4-18)10-17-5-7-19(8-6-17)14(22)11-9-12(16-15-11)20(23)24/h9H,1-8,10H2,(H,15,16)
InChIKeyYPQSZSJVLHJRTH-UHFFFAOYSA-N
XLogP-0.30
TPSA115.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 5-0.30
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

2-[4-(5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 87021241
2-[4-(5-ethyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78870643
(5-nitro-1H-pyrazol-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 135836274
1-(azepan-1-yl)-2-[4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 25348298
2-[4-(4-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999273
2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 134025169
2-[4-(4-tert-butyl-3-nitrobenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78858898
1-(azepan-1-yl)-2-[4-[4-(methylamino)-3-nitrobenzoyl]piperazin-1-yl]ethanone
CID 35609927
2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78858873
1-[3-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 110268882
2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 119041061
2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46817248

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-nitro-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(5-nitro-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 136541689) is 2-[4-(5-nitro-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(5-nitro-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(5-nitro-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone is O=C(CN1CCN(C(=O)c2cc([N+](=O)[O-])[nH]n2)CC1)N1CCCC1.
What is the InChIKey of 2-[4-(5-nitro-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is YPQSZSJVLHJRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O4/c21-13(18-3-1-2-4-18)10-17-5-7-19(8-6-17)14(22)11-9-12(16-15-11)20(23)24/h9H,1-8,10H2,(H,15,16).
What are the key properties of 2-[4-(5-nitro-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(5-nitro-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 336.35 g/mol, XLogP of -0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-nitro-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 136541689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).