1-(2-methylpiperidin-1-yl)-3-(3-nitropyrazol-1-yl)propan-1-one

C12H18N4O3 — CID 4770703

IUPAC1-(2-methylpiperidin-1-yl)-3-(3-nitropyrazol-1-yl)propan-1-one
SMILESCC1CCCCN1C(=O)CCn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C12H18N4O3/c1-10-4-2-3-7-15(10)12(17)6-9-14-8-5-11(13-14)16(18)19/h5,8,10H,2-4,6-7,9H2,1H3
InChIKeyXMASOIKXYCYMTR-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.58
Rot. Bonds4

About 1-(2-methylpiperidin-1-yl)-3-(3-nitropyrazol-1-yl)propan-1-one

1-(2-methylpiperidin-1-yl)-3-(3-nitropyrazol-1-yl)propan-1-one (PubChem CID 4770703) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-(2-methylpiperidin-1-yl)-3-(3-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-methylpiperidin-1-yl)-3-(3-nitropyrazol-1-yl)propan-1-one
PubChem CID4770703
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-(2-methylpiperidin-1-yl)-3-(3-nitropyrazol-1-yl)propan-1-one
SMILESCC1CCCCN1C(=O)CCn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C12H18N4O3/c1-10-4-2-3-7-15(10)12(17)6-9-14-8-5-11(13-14)16(18)19/h5,8,10H,2-4,6-7,9H2,1H3
InChIKeyXMASOIKXYCYMTR-UHFFFAOYSA-N
XLogP1.58
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpiperidin-1-yl)-3-(3-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-(2-methylpiperidin-1-yl)-3-(3-nitropyrazol-1-yl)propan-1-one (CID 4770703) is 1-(2-methylpiperidin-1-yl)-3-(3-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(2-methylpiperidin-1-yl)-3-(3-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-(2-methylpiperidin-1-yl)-3-(3-nitropyrazol-1-yl)propan-1-one is CC1CCCCN1C(=O)CCn1ccc([N+](=O)[O-])n1.
What is the InChIKey of 1-(2-methylpiperidin-1-yl)-3-(3-nitropyrazol-1-yl)propan-1-one?
The InChIKey is XMASOIKXYCYMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-10-4-2-3-7-15(10)12(17)6-9-14-8-5-11(13-14)16(18)19/h5,8,10H,2-4,6-7,9H2,1H3.
What are the key properties of 1-(2-methylpiperidin-1-yl)-3-(3-nitropyrazol-1-yl)propan-1-one?
1-(2-methylpiperidin-1-yl)-3-(3-nitropyrazol-1-yl)propan-1-one has a molecular weight of 266.30 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpiperidin-1-yl)-3-(3-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 4770703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).