(1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone

C18H23N5O3 — CID 19279283

IUPAC(1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCCn1cc([N+](=O)[O-])c(C(=O)N2CCN(Cc3cccc(C)c3)CC2)n1
InChIInChI=1S/C18H23N5O3/c1-3-22-13-16(23(25)26)17(19-22)18(24)21-9-7-20(8-10-21)12-15-6-4-5-14(2)11-15/h4-6,11,13H,3,7-10,12H2,1-2H3
InChIKeyRXTKYJMGOXZAOE-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.08
Rot. Bonds5

About (1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone

(1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19279283) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
PubChem CID19279283
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name(1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCCn1cc([N+](=O)[O-])c(C(=O)N2CCN(Cc3cccc(C)c3)CC2)n1
InChIInChI=1S/C18H23N5O3/c1-3-22-13-16(23(25)26)17(19-22)18(24)21-9-7-20(8-10-21)12-15-6-4-5-14(2)11-15/h4-6,11,13H,3,7-10,12H2,1-2H3
InChIKeyRXTKYJMGOXZAOE-UHFFFAOYSA-N
XLogP2.08
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.08
H-Bond Donors ≤ 50
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

(1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297312
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
CID 19279160
3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560342
1-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carboxylic acid
CID 19498274
(1,5-dimethyl-4-nitropyrazol-3-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297359
[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333956
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19531313
(4-chloro-1-ethylpyrazol-3-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19279313
(4-chloro-3-nitrophenyl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19572373
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325349
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 828785

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone (CID 19279283) is (1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone is CCn1cc([N+](=O)[O-])c(C(=O)N2CCN(Cc3cccc(C)c3)CC2)n1.
What is the InChIKey of (1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is RXTKYJMGOXZAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-3-22-13-16(23(25)26)17(19-22)18(24)21-9-7-20(8-10-21)12-15-6-4-5-14(2)11-15/h4-6,11,13H,3,7-10,12H2,1-2H3.
What are the key properties of (1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
(1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 357.41 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19279283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).