N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

C20H16Cl2N6O2 — CID 19509813

About N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 19509813) has the molecular formula C20H16Cl2N6O2 and a molecular weight of 443.29 g/mol. Its IUPAC name is N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• PubChem CID: 19509813
• Molecular Formula: C20H16Cl2N6O2
• Molecular Weight: 443.29 g/mol
• Exact Mass: 442.07
• IUPAC Name: N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• SMILES: COc1cccc(-c2cc(C(=O)Nc3ncn(Cc4ccc(Cl)cc4Cl)n3)[nH]n2)c1
• InChI: InChI=1S/C20H16Cl2N6O2/c1-30-15-4-2-3-12(7-15)17-9-18(26-25-17)19(29)24-20-23-11-28(27-20)10-13-5-6-14(21)8-16(13)22/h2-9,11H,10H2,1H3,(H,25,26)(H,24,27,29)
• InChIKey: GLJQNMLMXKZCEN-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.29
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?

The IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide (CID 19509813) is N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide.

What is the SMILES notation for N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?

The canonical SMILES for N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide is COc1cccc(-c2cc(C(=O)Nc3ncn(Cc4ccc(Cl)cc4Cl)n3)[nH]n2)c1.

What is the InChIKey of N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?

The InChIKey is GLJQNMLMXKZCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N6O2/c1-30-15-4-2-3-12(7-15)17-9-18(26-25-17)19(29)24-20-23-11-28(27-20)10-13-5-6-14(21)8-16(13)22/h2-9,11H,10H2,1H3,(H,25,26)(H,24,27,29).

What are the key properties of N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?

N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 443.29 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19509813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).