cyclopropylmethyl 1-carbamoyl-3-[2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate

C22H20FN3O4 — CID 68927031

IUPACcyclopropylmethyl 1-carbamoyl-3-[2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate
SMILESCOc1c(C(=O)OCC2CC2)ccc2c1c(C=Cc1ccc(F)cc1)nn2C(N)=O
InChIInChI=1S/C22H20FN3O4/c1-29-20-16(21(27)30-12-14-2-3-14)9-11-18-19(20)17(25-26(18)22(24)28)10-6-13-4-7-15(23)8-5-13/h4-11,14H,2-3,12H2,1H3,(H2,24,28)
InChIKeyURMDXAHHUOHRDQ-UHFFFAOYSA-N
MW409.42 g/mol
LogP3.85
Rot. Bonds6

About cyclopropylmethyl 1-carbamoyl-3-[2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate

cyclopropylmethyl 1-carbamoyl-3-[2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate (PubChem CID 68927031) has the molecular formula C22H20FN3O4 and a molecular weight of 409.42 g/mol. Its IUPAC name is cyclopropylmethyl 1-carbamoyl-3-[2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 1-carbamoyl-3-[2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate
PubChem CID68927031
Molecular FormulaC22H20FN3O4
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC Namecyclopropylmethyl 1-carbamoyl-3-[2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate
SMILESCOc1c(C(=O)OCC2CC2)ccc2c1c(C=Cc1ccc(F)cc1)nn2C(N)=O
InChIInChI=1S/C22H20FN3O4/c1-29-20-16(21(27)30-12-14-2-3-14)9-11-18-19(20)17(25-26(18)22(24)28)10-6-13-4-7-15(23)8-5-13/h4-11,14H,2-3,12H2,1H3,(H2,24,28)
InChIKeyURMDXAHHUOHRDQ-UHFFFAOYSA-N
XLogP3.85
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 1-carbamoyl-3-[2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate?
The IUPAC name of cyclopropylmethyl 1-carbamoyl-3-[2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate (CID 68927031) is cyclopropylmethyl 1-carbamoyl-3-[2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate.
What is the SMILES notation for cyclopropylmethyl 1-carbamoyl-3-[2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate?
The canonical SMILES for cyclopropylmethyl 1-carbamoyl-3-[2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate is COc1c(C(=O)OCC2CC2)ccc2c1c(C=Cc1ccc(F)cc1)nn2C(N)=O.
What is the InChIKey of cyclopropylmethyl 1-carbamoyl-3-[2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate?
The InChIKey is URMDXAHHUOHRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4/c1-29-20-16(21(27)30-12-14-2-3-14)9-11-18-19(20)17(25-26(18)22(24)28)10-6-13-4-7-15(23)8-5-13/h4-11,14H,2-3,12H2,1H3,(H2,24,28).
What are the key properties of cyclopropylmethyl 1-carbamoyl-3-[2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate?
cyclopropylmethyl 1-carbamoyl-3-[2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate has a molecular weight of 409.42 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 1-carbamoyl-3-[2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate is sourced from PubChem (CID 68927031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).