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

C21H15ClF3N5O2 — CID 19280091

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

N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19280091) has the molecular formula C21H15ClF3N5O2 and a molecular weight of 461.83 g/mol. Its IUPAC name is N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19280091
• Molecular Formula: C21H15ClF3N5O2
• Molecular Weight: 461.83 g/mol
• Exact Mass: 461.09
• IUPAC Name: N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1nn(Cc2ccccc2F)cc1Cl)c1ccn(COc2ccc(F)cc2F)n1
• InChI: InChI=1S/C21H15ClF3N5O2/c22-15-11-30(10-13-3-1-2-4-16(13)24)28-20(15)26-21(31)18-7-8-29(27-18)12-32-19-6-5-14(23)9-17(19)25/h1-9,11H,10,12H2,(H,26,28,31)
• InChIKey: WAVHEOGKSNRIJM-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.83
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide (CID 19280091) is N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide.

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

The canonical SMILES for N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide is O=C(Nc1nn(Cc2ccccc2F)cc1Cl)c1ccn(COc2ccc(F)cc2F)n1.

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

The InChIKey is WAVHEOGKSNRIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5O2/c22-15-11-30(10-13-3-1-2-4-16(13)24)28-20(15)26-21(31)18-7-8-29(27-18)12-32-19-6-5-14(23)9-17(19)25/h1-9,11H,10,12H2,(H,26,28,31).

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

N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 461.83 g/mol, XLogP of 4.49, 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-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19280091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).