N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide

C22H22N4O4 — CID 91888188

About N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide

N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 91888188) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 91888188
• Molecular Formula: C22H22N4O4
• Molecular Weight: 406.44 g/mol
• Exact Mass: 406.16
• IUPAC Name: N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
• SMILES: COc1ccc(-c2cc(N3CCC(NC(=O)c4ccc5c(c4)OCO5)C3)n[nH]2)cc1
• InChI: InChI=1S/C22H22N4O4/c1-28-17-5-2-14(3-6-17)18-11-21(25-24-18)26-9-8-16(12-26)23-22(27)15-4-7-19-20(10-15)30-13-29-19/h2-7,10-11,16H,8-9,12-13H2,1H3,(H,23,27)(H,24,25)
• InChIKey: IJPPUALAJKXUFF-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 88.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.44
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide (CID 91888188) is N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide is COc1ccc(-c2cc(N3CCC(NC(=O)c4ccc5c(c4)OCO5)C3)n[nH]2)cc1.

What is the InChIKey of N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is IJPPUALAJKXUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-28-17-5-2-14(3-6-17)18-11-21(25-24-18)26-9-8-16(12-26)23-22(27)15-4-7-19-20(10-15)30-13-29-19/h2-7,10-11,16H,8-9,12-13H2,1H3,(H,23,27)(H,24,25).

What are the key properties of N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?

N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 91888188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).