1'-[(2-methylpyrazol-3-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C18H21N3O2 — CID 134792836

IUPAC1'-[(2-methylpyrazol-3-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCn1nccc1CN1CCC2(CC1)CC(=O)c1ccccc1O2
InChIInChI=1S/C18H21N3O2/c1-20-14(6-9-19-20)13-21-10-7-18(8-11-21)12-16(22)15-4-2-3-5-17(15)23-18/h2-6,9H,7-8,10-13H2,1H3
InChIKeyHACRCVIAYLSIFM-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.42
Rot. Bonds2

About 1'-[(2-methylpyrazol-3-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one

1'-[(2-methylpyrazol-3-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 134792836) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1'-[(2-methylpyrazol-3-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[(2-methylpyrazol-3-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID134792836
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name1'-[(2-methylpyrazol-3-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCn1nccc1CN1CCC2(CC1)CC(=O)c1ccccc1O2
InChIInChI=1S/C18H21N3O2/c1-20-14(6-9-19-20)13-21-10-7-18(8-11-21)12-16(22)15-4-2-3-5-17(15)23-18/h2-6,9H,7-8,10-13H2,1H3
InChIKeyHACRCVIAYLSIFM-UHFFFAOYSA-N
XLogP2.42
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[(2-methylpyrazol-3-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[(2-methylpyrazol-3-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 134792836) is 1'-[(2-methylpyrazol-3-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[(2-methylpyrazol-3-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[(2-methylpyrazol-3-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one is Cn1nccc1CN1CCC2(CC1)CC(=O)c1ccccc1O2.
What is the InChIKey of 1'-[(2-methylpyrazol-3-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is HACRCVIAYLSIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-20-14(6-9-19-20)13-21-10-7-18(8-11-21)12-16(22)15-4-2-3-5-17(15)23-18/h2-6,9H,7-8,10-13H2,1H3.
What are the key properties of 1'-[(2-methylpyrazol-3-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[(2-methylpyrazol-3-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 311.38 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2-methylpyrazol-3-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 134792836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).