1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea

C19H21BrClFN6S — CID 19328757

About 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea

1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (PubChem CID 19328757) has the molecular formula C19H21BrClFN6S and a molecular weight of 499.84 g/mol. Its IUPAC name is 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
• PubChem CID: 19328757
• Molecular Formula: C19H21BrClFN6S
• Molecular Weight: 499.84 g/mol
• Exact Mass: 498.04
• IUPAC Name: 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
• SMILES: CCn1ncc(Br)c1CNC(=S)Nc1c(C)nn(Cc2c(F)cccc2Cl)c1C
• InChI: InChI=1S/C19H21BrClFN6S/c1-4-27-17(14(20)8-24-27)9-23-19(29)25-18-11(2)26-28(12(18)3)10-13-15(21)6-5-7-16(13)22/h5-8H,4,9-10H2,1-3H3,(H2,23,25,29)
• InChIKey: QTJYAAAWQWKVSB-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.84
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?

The IUPAC name of 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (CID 19328757) is 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

What is the SMILES notation for 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?

The canonical SMILES for 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is CCn1ncc(Br)c1CNC(=S)Nc1c(C)nn(Cc2c(F)cccc2Cl)c1C.

What is the InChIKey of 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?

The InChIKey is QTJYAAAWQWKVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClFN6S/c1-4-27-17(14(20)8-24-27)9-23-19(29)25-18-11(2)26-28(12(18)3)10-13-15(21)6-5-7-16(13)22/h5-8H,4,9-10H2,1-3H3,(H2,23,25,29).

What are the key properties of 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?

1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea has a molecular weight of 499.84 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is sourced from PubChem (CID 19328757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).