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

C22H19F2N3O4 — CID 68926707

IUPACcyclopropylmethyl 1-carbamoyl-3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate
SMILESCOc1c(C(=O)OCC2CC2)ccc2c1c(C=Cc1ccc(F)c(F)c1)nn2C(N)=O
InChIInChI=1S/C22H19F2N3O4/c1-30-20-14(21(28)31-11-13-2-3-13)6-9-18-19(20)17(26-27(18)22(25)29)8-5-12-4-7-15(23)16(24)10-12/h4-10,13H,2-3,11H2,1H3,(H2,25,29)
InChIKeyGOTXZTRCIKHSNE-UHFFFAOYSA-N
MW427.41 g/mol
LogP3.99
Rot. Bonds6

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

cyclopropylmethyl 1-carbamoyl-3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate (PubChem CID 68926707) has the molecular formula C22H19F2N3O4 and a molecular weight of 427.41 g/mol. Its IUPAC name is cyclopropylmethyl 1-carbamoyl-3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 1-carbamoyl-3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate
PubChem CID68926707
Molecular FormulaC22H19F2N3O4
Molecular Weight427.41 g/mol
Exact Mass427.13
IUPAC Namecyclopropylmethyl 1-carbamoyl-3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate
SMILESCOc1c(C(=O)OCC2CC2)ccc2c1c(C=Cc1ccc(F)c(F)c1)nn2C(N)=O
InChIInChI=1S/C22H19F2N3O4/c1-30-20-14(21(28)31-11-13-2-3-13)6-9-18-19(20)17(26-27(18)22(25)29)8-5-12-4-7-15(23)16(24)10-12/h4-10,13H,2-3,11H2,1H3,(H2,25,29)
InChIKeyGOTXZTRCIKHSNE-UHFFFAOYSA-N
XLogP3.99
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 53.99
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-(3,4-difluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate?
The IUPAC name of cyclopropylmethyl 1-carbamoyl-3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate (CID 68926707) is cyclopropylmethyl 1-carbamoyl-3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate.
What is the SMILES notation for cyclopropylmethyl 1-carbamoyl-3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate?
The canonical SMILES for cyclopropylmethyl 1-carbamoyl-3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate is COc1c(C(=O)OCC2CC2)ccc2c1c(C=Cc1ccc(F)c(F)c1)nn2C(N)=O.
What is the InChIKey of cyclopropylmethyl 1-carbamoyl-3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate?
The InChIKey is GOTXZTRCIKHSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O4/c1-30-20-14(21(28)31-11-13-2-3-13)6-9-18-19(20)17(26-27(18)22(25)29)8-5-12-4-7-15(23)16(24)10-12/h4-10,13H,2-3,11H2,1H3,(H2,25,29).
What are the key properties of cyclopropylmethyl 1-carbamoyl-3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate?
cyclopropylmethyl 1-carbamoyl-3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate has a molecular weight of 427.41 g/mol, XLogP of 3.99, 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-(3,4-difluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylate is sourced from PubChem (CID 68926707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).