2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone

C25H29ClF2N6O — CID 19331669

About 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone

2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 19331669) has the molecular formula C25H29ClF2N6O and a molecular weight of 503.00 g/mol. Its IUPAC name is 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
• PubChem CID: 19331669
• Molecular Formula: C25H29ClF2N6O
• Molecular Weight: 503.00 g/mol
• Exact Mass: 502.21
• IUPAC Name: 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
• SMILES: Cc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)Cn2nc(C(F)F)c(Cl)c2C2CC2)CC1
• InChI: InChI=1S/C25H29ClF2N6O/c1-16-20(17(2)34(29-16)19-6-4-3-5-7-19)14-31-10-12-32(13-11-31)21(35)15-33-24(18-8-9-18)22(26)23(30-33)25(27)28/h3-7,18,25H,8-15H2,1-2H3
• InChIKey: VTQWTLGDRLIUCO-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 59.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone (CID 19331669) is 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone is Cc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)Cn2nc(C(F)F)c(Cl)c2C2CC2)CC1.

What is the InChIKey of 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?

The InChIKey is VTQWTLGDRLIUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF2N6O/c1-16-20(17(2)34(29-16)19-6-4-3-5-7-19)14-31-10-12-32(13-11-31)21(35)15-33-24(18-8-9-18)22(26)23(30-33)25(27)28/h3-7,18,25H,8-15H2,1-2H3.

What are the key properties of 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?

2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 503.00 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 19331669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).