1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one

C18H27N7O3 — CID 19540253

IUPAC1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one
SMILESCCn1cc(CN2CCN(C(=O)C(C)Cn3cc([N+](=O)[O-])cn3)CC2)c(C)n1
InChIInChI=1S/C18H27N7O3/c1-4-23-12-16(15(3)20-23)11-21-5-7-22(8-6-21)18(26)14(2)10-24-13-17(9-19-24)25(27)28/h9,12-14H,4-8,10-11H2,1-3H3
InChIKeyNSPMCANUQWVYRP-UHFFFAOYSA-N
MW389.46 g/mol
LogP1.30
Rot. Bonds7

About 1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one

1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one (PubChem CID 19540253) has the molecular formula C18H27N7O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one
PubChem CID19540253
Molecular FormulaC18H27N7O3
Molecular Weight389.46 g/mol
Exact Mass389.22
IUPAC Name1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one
SMILESCCn1cc(CN2CCN(C(=O)C(C)Cn3cc([N+](=O)[O-])cn3)CC2)c(C)n1
InChIInChI=1S/C18H27N7O3/c1-4-23-12-16(15(3)20-23)11-21-5-7-22(8-6-21)18(26)14(2)10-24-13-17(9-19-24)25(27)28/h9,12-14H,4-8,10-11H2,1-3H3
InChIKeyNSPMCANUQWVYRP-UHFFFAOYSA-N
XLogP1.30
TPSA102.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one
CID 19540245
1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
CID 19536164
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 171667399
ethyl 4-[2-[3-methyl-4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19564194
(1-ethyl-5-methylpyrazol-4-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19478179
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562469
1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
CID 19536170
[(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 51594824
(4-chloro-3-nitrophenyl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19572373
(2R)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95307988
(4-bromo-1H-pyrazol-5-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19514867
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562440

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one (CID 19540253) is 1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one is CCn1cc(CN2CCN(C(=O)C(C)Cn3cc([N+](=O)[O-])cn3)CC2)c(C)n1.
What is the InChIKey of 1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is NSPMCANUQWVYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O3/c1-4-23-12-16(15(3)20-23)11-21-5-7-22(8-6-21)18(26)14(2)10-24-13-17(9-19-24)25(27)28/h9,12-14H,4-8,10-11H2,1-3H3.
What are the key properties of 1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one?
1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 389.46 g/mol, XLogP of 1.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 19540253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).