(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one

C25H30ClN3O4 — CID 33367967

About (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one

(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 33367967) has the molecular formula C25H30ClN3O4 and a molecular weight of 471.99 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 33367967
• Molecular Formula: C25H30ClN3O4
• Molecular Weight: 471.99 g/mol
• Exact Mass: 471.19
• IUPAC Name: (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one
• SMILES: Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
• InChI: InChI=1S/C25H30ClN3O4/c1-16(2)15-29-25(26)20(17(3)27-29)5-7-23(30)28-10-8-18(9-11-28)24(31)19-4-6-21-22(14-19)33-13-12-32-21/h4-7,14,16,18H,8-13,15H2,1-3H3/b7-5+
• InChIKey: CSAIOGRICCHIHZ-FNORWQNLSA-N
• XLogP: 4.41
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.99
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one (CID 33367967) is (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one is Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1.

What is the InChIKey of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one?

The InChIKey is CSAIOGRICCHIHZ-FNORWQNLSA-N. The full InChI is InChI=1S/C25H30ClN3O4/c1-16(2)15-29-25(26)20(17(3)27-29)5-7-23(30)28-10-8-18(9-11-28)24(31)19-4-6-21-22(14-19)33-13-12-32-21/h4-7,14,16,18H,8-13,15H2,1-3H3/b7-5+.

What are the key properties of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one?

(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 471.99 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 33367967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).