[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone

C18H29N5O3 — CID 133441149

IUPAC[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCCc1nn(C)c(N2CCC(C(=O)N3CCC(C)CC3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H29N5O3/c1-4-15-16(23(25)26)17(20(3)19-15)21-11-7-14(8-12-21)18(24)22-9-5-13(2)6-10-22/h13-14H,4-12H2,1-3H3
InChIKeyBBXCLVLWBXSFBS-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.37
Rot. Bonds4

About [1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone

[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 133441149) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is [1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID133441149
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Name[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCCc1nn(C)c(N2CCC(C(=O)N3CCC(C)CC3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H29N5O3/c1-4-15-16(23(25)26)17(20(3)19-15)21-11-7-14(8-12-21)18(24)22-9-5-13(2)6-10-22/h13-14H,4-12H2,1-3H3
InChIKeyBBXCLVLWBXSFBS-UHFFFAOYSA-N
XLogP2.37
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.37
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-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane
CID 133423341
2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanamine
CID 66016624
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776507
2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-3-yl]acetic acid
CID 66015149
3-cyclopropyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azetidin-3-ol
CID 66015652
(4-chlorophenyl)-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methanol
CID 133441485
3-ethyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidine
CID 133440986
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(1H-pyrazol-5-yl)piperidine
CID 133441340
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(2-nitrophenyl)piperazine
CID 133423532
2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-2-yl]ethanol
CID 66016828
3-ethyl-1-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-nitropyrazol-5-amine
CID 133440603
3-ethyl-1-methyl-N-(4-methylcyclohexyl)-4-nitropyrazol-5-amine
CID 66014368

Frequently Asked Questions

What is the IUPAC name of [1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone (CID 133441149) is [1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone is CCc1nn(C)c(N2CCC(C(=O)N3CCC(C)CC3)CC2)c1[N+](=O)[O-].
What is the InChIKey of [1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is BBXCLVLWBXSFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-4-15-16(23(25)26)17(20(3)19-15)21-11-7-14(8-12-21)18(24)22-9-5-13(2)6-10-22/h13-14H,4-12H2,1-3H3.
What are the key properties of [1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 363.46 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 133441149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).