N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide

C23H21N5O4 — CID 90622668

About N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide

N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 90622668) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
• PubChem CID: 90622668
• Molecular Formula: C23H21N5O4
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.16
• IUPAC Name: N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
• SMILES: COc1ccccc1-c1cc(C(=O)Nc2cnn(CC3COc4ccccc4O3)c2)[nH]n1
• InChI: InChI=1S/C23H21N5O4/c1-30-20-7-3-2-6-17(20)18-10-19(27-26-18)23(29)25-15-11-24-28(12-15)13-16-14-31-21-8-4-5-9-22(21)32-16/h2-12,16H,13-14H2,1H3,(H,25,29)(H,26,27)
• InChIKey: WRLBFTKZGWLQRC-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 103.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide?

The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide (CID 90622668) is N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide.

What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide?

The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide is COc1ccccc1-c1cc(C(=O)Nc2cnn(CC3COc4ccccc4O3)c2)[nH]n1.

What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide?

The InChIKey is WRLBFTKZGWLQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-30-20-7-3-2-6-17(20)18-10-19(27-26-18)23(29)25-15-11-24-28(12-15)13-16-14-31-21-8-4-5-9-22(21)32-16/h2-12,16H,13-14H2,1H3,(H,25,29)(H,26,27).

What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide?

N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 431.45 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 90622668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).