1-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-2-ethyl-2-methylsulfanyl-1-[3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]phenyl]hydrazine

C27H35F2N7S — CID 145239018

About 1-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-2-ethyl-2-methylsulfanyl-1-[3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]phenyl]hydrazine

1-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-2-ethyl-2-methylsulfanyl-1-[3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]phenyl]hydrazine (PubChem CID 145239018) has the molecular formula C27H35F2N7S and a molecular weight of 527.69 g/mol. Its IUPAC name is 1-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-2-ethyl-2-methylsulfanyl-1-[3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]phenyl]hydrazine.

Molecular Properties

• Compound Name: 1-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-2-ethyl-2-methylsulfanyl-1-[3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]phenyl]hydrazine
• PubChem CID: 145239018
• Molecular Formula: C27H35F2N7S
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.26
• IUPAC Name: 1-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-2-ethyl-2-methylsulfanyl-1-[3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]phenyl]hydrazine
• SMILES: C=C(C)N1CCN(Cc2cccc(N(Cc3ccc(C4=NN=C(C(F)F)C4)cn3)N(CC)SC)c2)CC1
• InChI: InChI=1S/C27H35F2N7S/c1-5-36(37-4)35(19-23-10-9-22(17-30-23)25-16-26(27(28)29)32-31-25)24-8-6-7-21(15-24)18-33-11-13-34(14-12-33)20(2)3/h6-10,15,17,27H,2,5,11-14,16,18-19H2,1,3-4H3
• InChIKey: DNIVDILXUJKFBE-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 50.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-2-ethyl-2-methylsulfanyl-1-[3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]phenyl]hydrazine?

The IUPAC name of 1-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-2-ethyl-2-methylsulfanyl-1-[3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]phenyl]hydrazine (CID 145239018) is 1-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-2-ethyl-2-methylsulfanyl-1-[3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]phenyl]hydrazine.

What is the SMILES notation for 1-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-2-ethyl-2-methylsulfanyl-1-[3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]phenyl]hydrazine?

The canonical SMILES for 1-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-2-ethyl-2-methylsulfanyl-1-[3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]phenyl]hydrazine is C=C(C)N1CCN(Cc2cccc(N(Cc3ccc(C4=NN=C(C(F)F)C4)cn3)N(CC)SC)c2)CC1.

What is the InChIKey of 1-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-2-ethyl-2-methylsulfanyl-1-[3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]phenyl]hydrazine?

The InChIKey is DNIVDILXUJKFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N7S/c1-5-36(37-4)35(19-23-10-9-22(17-30-23)25-16-26(27(28)29)32-31-25)24-8-6-7-21(15-24)18-33-11-13-34(14-12-33)20(2)3/h6-10,15,17,27H,2,5,11-14,16,18-19H2,1,3-4H3.

What are the key properties of 1-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-2-ethyl-2-methylsulfanyl-1-[3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]phenyl]hydrazine?

1-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-2-ethyl-2-methylsulfanyl-1-[3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]phenyl]hydrazine has a molecular weight of 527.69 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-2-ethyl-2-methylsulfanyl-1-[3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]phenyl]hydrazine is sourced from PubChem (CID 145239018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).