tert-butyl 3-[7-(1-methylpyrazol-4-yl)-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl]pyrrolidine-1-carboxylate

C20H27N5O4S — CID 175124655

IUPACtert-butyl 3-[7-(1-methylpyrazol-4-yl)-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl]pyrrolidine-1-carboxylate
SMILESCn1cc(-c2ccc3c(c2)NS(=O)(=O)N(C2CCN(C(=O)OC(C)(C)C)C2)C3)cn1
InChIInChI=1S/C20H27N5O4S/c1-20(2,3)29-19(26)24-8-7-17(13-24)25-12-15-6-5-14(16-10-21-23(4)11-16)9-18(15)22-30(25,27)28/h5-6,9-11,17,22H,7-8,12-13H2,1-4H3
InChIKeyHHYGJEVUPQERKW-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.57
Rot. Bonds2

About tert-butyl 3-[7-(1-methylpyrazol-4-yl)-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[7-(1-methylpyrazol-4-yl)-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl]pyrrolidine-1-carboxylate (PubChem CID 175124655) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is tert-butyl 3-[7-(1-methylpyrazol-4-yl)-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-(1-methylpyrazol-4-yl)-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl]pyrrolidine-1-carboxylate
PubChem CID175124655
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Nametert-butyl 3-[7-(1-methylpyrazol-4-yl)-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl]pyrrolidine-1-carboxylate
SMILESCn1cc(-c2ccc3c(c2)NS(=O)(=O)N(C2CCN(C(=O)OC(C)(C)C)C2)C3)cn1
InChIInChI=1S/C20H27N5O4S/c1-20(2,3)29-19(26)24-8-7-17(13-24)25-12-15-6-5-14(16-10-21-23(4)11-16)9-18(15)22-30(25,27)28/h5-6,9-11,17,22H,7-8,12-13H2,1-4H3
InChIKeyHHYGJEVUPQERKW-UHFFFAOYSA-N
XLogP2.57
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[7-(1-methylpyrazol-4-yl)-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(1-methylpyrazol-4-yl)-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-(1-methylpyrazol-4-yl)-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl]pyrrolidine-1-carboxylate (CID 175124655) is tert-butyl 3-[7-(1-methylpyrazol-4-yl)-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-(1-methylpyrazol-4-yl)-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-(1-methylpyrazol-4-yl)-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl]pyrrolidine-1-carboxylate is Cn1cc(-c2ccc3c(c2)NS(=O)(=O)N(C2CCN(C(=O)OC(C)(C)C)C2)C3)cn1.
What is the InChIKey of tert-butyl 3-[7-(1-methylpyrazol-4-yl)-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is HHYGJEVUPQERKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-20(2,3)29-19(26)24-8-7-17(13-24)25-12-15-6-5-14(16-10-21-23(4)11-16)9-18(15)22-30(25,27)28/h5-6,9-11,17,22H,7-8,12-13H2,1-4H3.
What are the key properties of tert-butyl 3-[7-(1-methylpyrazol-4-yl)-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[7-(1-methylpyrazol-4-yl)-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-(1-methylpyrazol-4-yl)-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175124655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).