N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide

C21H16Cl3N5O2 — CID 19269992

About N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide

N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19269992) has the molecular formula C21H16Cl3N5O2 and a molecular weight of 476.75 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19269992
• Molecular Formula: C21H16Cl3N5O2
• Molecular Weight: 476.75 g/mol
• Exact Mass: 475.04
• IUPAC Name: N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1cnn(Cc2cccc(Cl)c2)c1)c1ccn(COc2c(Cl)cccc2Cl)n1
• InChI: InChI=1S/C21H16Cl3N5O2/c22-15-4-1-3-14(9-15)11-29-12-16(10-25-29)26-21(30)19-7-8-28(27-19)13-31-20-17(23)5-2-6-18(20)24/h1-10,12H,11,13H2,(H,26,30)
• InChIKey: HNVDRMOIMWOSNG-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.75
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide (CID 19269992) is N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide is O=C(Nc1cnn(Cc2cccc(Cl)c2)c1)c1ccn(COc2c(Cl)cccc2Cl)n1.

What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide?

The InChIKey is HNVDRMOIMWOSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3N5O2/c22-15-4-1-3-14(9-15)11-29-12-16(10-25-29)26-21(30)19-7-8-28(27-19)13-31-20-17(23)5-2-6-18(20)24/h1-10,12H,11,13H2,(H,26,30).

What are the key properties of N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide?

N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 476.75 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19269992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).