3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide

C21H15Cl2N5O3 — CID 19513337

About 3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide (PubChem CID 19513337) has the molecular formula C21H15Cl2N5O3 and a molecular weight of 456.29 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide
• PubChem CID: 19513337
• Molecular Formula: C21H15Cl2N5O3
• Molecular Weight: 456.29 g/mol
• Exact Mass: 455.06
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide
• SMILES: O=C(Nc1nn(Cc2ccccc2Cl)cc1Cl)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
• InChI: InChI=1S/C21H15Cl2N5O3/c22-14-4-2-1-3-13(14)9-28-10-15(23)20(27-28)24-21(29)17-8-16(25-26-17)12-5-6-18-19(7-12)31-11-30-18/h1-8,10H,9,11H2,(H,25,26)(H,24,27,29)
• InChIKey: ALEMTSXRDGMNGA-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.29
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide (CID 19513337) is 3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide is O=C(Nc1nn(Cc2ccccc2Cl)cc1Cl)c1cc(-c2ccc3c(c2)OCO3)n[nH]1.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide?

The InChIKey is ALEMTSXRDGMNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N5O3/c22-14-4-2-1-3-13(14)9-28-10-15(23)20(27-28)24-21(29)17-8-16(25-26-17)12-5-6-18-19(7-12)31-11-30-18/h1-8,10H,9,11H2,(H,25,26)(H,24,27,29).

What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide?

3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 456.29 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19513337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).