3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(3-methoxypropyl)piperidin-1-yl]propan-1-one

C17H29N3O2 — CID 70775534

IUPAC3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(3-methoxypropyl)piperidin-1-yl]propan-1-one
SMILESCOCCCC1CCCN(C(=O)CCc2n[nH]c(C)c2C)C1
InChIInChI=1S/C17H29N3O2/c1-13-14(2)18-19-16(13)8-9-17(21)20-10-4-6-15(12-20)7-5-11-22-3/h15H,4-12H2,1-3H3,(H,18,19)
InChIKeyVMPLDTSFTFALBZ-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.62
Rot. Bonds7

About 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(3-methoxypropyl)piperidin-1-yl]propan-1-one

3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(3-methoxypropyl)piperidin-1-yl]propan-1-one (PubChem CID 70775534) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(3-methoxypropyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(3-methoxypropyl)piperidin-1-yl]propan-1-one
PubChem CID70775534
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(3-methoxypropyl)piperidin-1-yl]propan-1-one
SMILESCOCCCC1CCCN(C(=O)CCc2n[nH]c(C)c2C)C1
InChIInChI=1S/C17H29N3O2/c1-13-14(2)18-19-16(13)8-9-17(21)20-10-4-6-15(12-20)7-5-11-22-3/h15H,4-12H2,1-3H3,(H,18,19)
InChIKeyVMPLDTSFTFALBZ-UHFFFAOYSA-N
XLogP2.62
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(3-methoxypropyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(3-methoxypropyl)piperidin-1-yl]propan-1-one (CID 70775534) is 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(3-methoxypropyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(3-methoxypropyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(3-methoxypropyl)piperidin-1-yl]propan-1-one is COCCCC1CCCN(C(=O)CCc2n[nH]c(C)c2C)C1.
What is the InChIKey of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(3-methoxypropyl)piperidin-1-yl]propan-1-one?
The InChIKey is VMPLDTSFTFALBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-13-14(2)18-19-16(13)8-9-17(21)20-10-4-6-15(12-20)7-5-11-22-3/h15H,4-12H2,1-3H3,(H,18,19).
What are the key properties of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(3-methoxypropyl)piperidin-1-yl]propan-1-one?
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(3-methoxypropyl)piperidin-1-yl]propan-1-one has a molecular weight of 307.44 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(3-methoxypropyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70775534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).