ethyl 10-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,4-dihydropyrazolo[5,4-a]carbazole-7-carboxylate

C26H27N3O3 — CID 71276804

IUPACethyl 10-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,4-dihydropyrazolo[5,4-a]carbazole-7-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c1c(n2Cc2ccc(OC)cc2)-c2[nH]ncc2CC1(C)C
InChIInChI=1S/C26H27N3O3/c1-5-32-25(30)17-8-11-21-20(12-17)22-24(23-18(14-27-28-23)13-26(22,2)3)29(21)15-16-6-9-19(31-4)10-7-16/h6-12,14H,5,13,15H2,1-4H3,(H,27,28)
InChIKeyVMYOGNWYDDYWNJ-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.10
Rot. Bonds5

About ethyl 10-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,4-dihydropyrazolo[5,4-a]carbazole-7-carboxylate

ethyl 10-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,4-dihydropyrazolo[5,4-a]carbazole-7-carboxylate (PubChem CID 71276804) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is ethyl 10-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,4-dihydropyrazolo[5,4-a]carbazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 10-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,4-dihydropyrazolo[5,4-a]carbazole-7-carboxylate
PubChem CID71276804
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Nameethyl 10-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,4-dihydropyrazolo[5,4-a]carbazole-7-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c1c(n2Cc2ccc(OC)cc2)-c2[nH]ncc2CC1(C)C
InChIInChI=1S/C26H27N3O3/c1-5-32-25(30)17-8-11-21-20(12-17)22-24(23-18(14-27-28-23)13-26(22,2)3)29(21)15-16-6-9-19(31-4)10-7-16/h6-12,14H,5,13,15H2,1-4H3,(H,27,28)
InChIKeyVMYOGNWYDDYWNJ-UHFFFAOYSA-N
XLogP5.10
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,4-dihydropyrazolo[5,4-a]carbazole-7-carboxylate?
The IUPAC name of ethyl 10-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,4-dihydropyrazolo[5,4-a]carbazole-7-carboxylate (CID 71276804) is ethyl 10-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,4-dihydropyrazolo[5,4-a]carbazole-7-carboxylate.
What is the SMILES notation for ethyl 10-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,4-dihydropyrazolo[5,4-a]carbazole-7-carboxylate?
The canonical SMILES for ethyl 10-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,4-dihydropyrazolo[5,4-a]carbazole-7-carboxylate is CCOC(=O)c1ccc2c(c1)c1c(n2Cc2ccc(OC)cc2)-c2[nH]ncc2CC1(C)C.
What is the InChIKey of ethyl 10-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,4-dihydropyrazolo[5,4-a]carbazole-7-carboxylate?
The InChIKey is VMYOGNWYDDYWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-5-32-25(30)17-8-11-21-20(12-17)22-24(23-18(14-27-28-23)13-26(22,2)3)29(21)15-16-6-9-19(31-4)10-7-16/h6-12,14H,5,13,15H2,1-4H3,(H,27,28).
What are the key properties of ethyl 10-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,4-dihydropyrazolo[5,4-a]carbazole-7-carboxylate?
ethyl 10-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,4-dihydropyrazolo[5,4-a]carbazole-7-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,4-dihydropyrazolo[5,4-a]carbazole-7-carboxylate is sourced from PubChem (CID 71276804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).