1-[2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]-3-(1,5-dimethylpyrazol-4-yl)sulfonylurea

C22H23Cl2FN6O3S — CID 162461281

About 1-[2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]-3-(1,5-dimethylpyrazol-4-yl)sulfonylurea

1-[2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]-3-(1,5-dimethylpyrazol-4-yl)sulfonylurea (PubChem CID 162461281) has the molecular formula C22H23Cl2FN6O3S and a molecular weight of 541.44 g/mol. Its IUPAC name is 1-[2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]-3-(1,5-dimethylpyrazol-4-yl)sulfonylurea.

Molecular Properties

• Compound Name: 1-[2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]-3-(1,5-dimethylpyrazol-4-yl)sulfonylurea
• PubChem CID: 162461281
• Molecular Formula: C22H23Cl2FN6O3S
• Molecular Weight: 541.44 g/mol
• Exact Mass: 540.09
• IUPAC Name: 1-[2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]-3-(1,5-dimethylpyrazol-4-yl)sulfonylurea
• SMILES: Cc1c(S(=O)(=O)NC(=O)NCC(F)=C2CCCc3cnn(Cc4ccc(Cl)cc4Cl)c32)cnn1C
• InChI: InChI=1S/C22H23Cl2FN6O3S/c1-13-20(11-27-30(13)2)35(33,34)29-22(32)26-10-19(25)17-5-3-4-14-9-28-31(21(14)17)12-15-6-7-16(23)8-18(15)24/h6-9,11H,3-5,10,12H2,1-2H3,(H2,26,29,32)
• InChIKey: YWXCPAKJZPMBPD-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 110.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.44
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]-3-(1,5-dimethylpyrazol-4-yl)sulfonylurea?

The IUPAC name of 1-[2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]-3-(1,5-dimethylpyrazol-4-yl)sulfonylurea (CID 162461281) is 1-[2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]-3-(1,5-dimethylpyrazol-4-yl)sulfonylurea.

What is the SMILES notation for 1-[2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]-3-(1,5-dimethylpyrazol-4-yl)sulfonylurea?

The canonical SMILES for 1-[2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]-3-(1,5-dimethylpyrazol-4-yl)sulfonylurea is Cc1c(S(=O)(=O)NC(=O)NCC(F)=C2CCCc3cnn(Cc4ccc(Cl)cc4Cl)c32)cnn1C.

What is the InChIKey of 1-[2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]-3-(1,5-dimethylpyrazol-4-yl)sulfonylurea?

The InChIKey is YWXCPAKJZPMBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2FN6O3S/c1-13-20(11-27-30(13)2)35(33,34)29-22(32)26-10-19(25)17-5-3-4-14-9-28-31(21(14)17)12-15-6-7-16(23)8-18(15)24/h6-9,11H,3-5,10,12H2,1-2H3,(H2,26,29,32).

What are the key properties of 1-[2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]-3-(1,5-dimethylpyrazol-4-yl)sulfonylurea?

1-[2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]-3-(1,5-dimethylpyrazol-4-yl)sulfonylurea has a molecular weight of 541.44 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]-3-(1,5-dimethylpyrazol-4-yl)sulfonylurea is sourced from PubChem (CID 162461281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).