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

C21H15Cl3FN5O2 — CID 19270047

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

N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19270047) has the molecular formula C21H15Cl3FN5O2 and a molecular weight of 494.74 g/mol. Its IUPAC name is N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19270047
• Molecular Formula: C21H15Cl3FN5O2
• Molecular Weight: 494.74 g/mol
• Exact Mass: 493.03
• IUPAC Name: N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1nn(Cc2ccc(F)cc2)cc1Cl)c1ccn(COc2c(Cl)cccc2Cl)n1
• InChI: InChI=1S/C21H15Cl3FN5O2/c22-15-2-1-3-16(23)19(15)32-12-29-9-8-18(27-29)21(31)26-20-17(24)11-30(28-20)10-13-4-6-14(25)7-5-13/h1-9,11H,10,12H2,(H,26,28,31)
• InChIKey: GOUKPGXRJZMOTF-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.74
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide (CID 19270047) is N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide.

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

The canonical SMILES for N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide is O=C(Nc1nn(Cc2ccc(F)cc2)cc1Cl)c1ccn(COc2c(Cl)cccc2Cl)n1.

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

The InChIKey is GOUKPGXRJZMOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3FN5O2/c22-15-2-1-3-16(23)19(15)32-12-29-9-8-18(27-29)21(31)26-20-17(24)11-30(28-20)10-13-4-6-14(25)7-5-13/h1-9,11H,10,12H2,(H,26,28,31).

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

N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 494.74 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19270047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).