N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

C20H18ClF4N5O — CID 19563872

About N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 19563872) has the molecular formula C20H18ClF4N5O and a molecular weight of 455.84 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
• PubChem CID: 19563872
• Molecular Formula: C20H18ClF4N5O
• Molecular Weight: 455.84 g/mol
• Exact Mass: 455.11
• IUPAC Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
• SMILES: O=C(CCn1nc(C(F)(F)F)cc1C1CC1)Nc1ccn(Cc2c(F)cccc2Cl)n1
• InChI: InChI=1S/C20H18ClF4N5O/c21-14-2-1-3-15(22)13(14)11-29-8-6-18(28-29)26-19(31)7-9-30-16(12-4-5-12)10-17(27-30)20(23,24)25/h1-3,6,8,10,12H,4-5,7,9,11H2,(H,26,28,31)
• InChIKey: VLAOFJSTYGVQTK-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.84
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?

The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 19563872) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?

The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is O=C(CCn1nc(C(F)(F)F)cc1C1CC1)Nc1ccn(Cc2c(F)cccc2Cl)n1.

What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?

The InChIKey is VLAOFJSTYGVQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF4N5O/c21-14-2-1-3-15(22)13(14)11-29-8-6-18(28-29)26-19(31)7-9-30-16(12-4-5-12)10-17(27-30)20(23,24)25/h1-3,6,8,10,12H,4-5,7,9,11H2,(H,26,28,31).

What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 455.84 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 19563872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).