2-(4-methylphenyl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone

C19H23N3O2 — CID 155880402

IUPAC2-(4-methylphenyl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCC(c3n[nH]c4c3COCC4)C2)cc1
InChIInChI=1S/C19H23N3O2/c1-13-2-4-14(5-3-13)10-18(23)22-8-6-15(11-22)19-16-12-24-9-7-17(16)20-21-19/h2-5,15H,6-12H2,1H3,(H,20,21)
InChIKeyWCERCUUDTNJKFG-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.35
Rot. Bonds3

About 2-(4-methylphenyl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone

2-(4-methylphenyl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone (PubChem CID 155880402) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone
PubChem CID155880402
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name2-(4-methylphenyl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCC(c3n[nH]c4c3COCC4)C2)cc1
InChIInChI=1S/C19H23N3O2/c1-13-2-4-14(5-3-13)10-18(23)22-8-6-15(11-22)19-16-12-24-9-7-17(16)20-21-19/h2-5,15H,6-12H2,1H3,(H,20,21)
InChIKeyWCERCUUDTNJKFG-UHFFFAOYSA-N
XLogP2.35
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-methylphenyl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone (CID 155880402) is 2-(4-methylphenyl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylphenyl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylphenyl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone is Cc1ccc(CC(=O)N2CCC(c3n[nH]c4c3COCC4)C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is WCERCUUDTNJKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-13-2-4-14(5-3-13)10-18(23)22-8-6-15(11-22)19-16-12-24-9-7-17(16)20-21-19/h2-5,15H,6-12H2,1H3,(H,20,21).
What are the key properties of 2-(4-methylphenyl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone?
2-(4-methylphenyl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 325.41 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 155880402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).