tert-butyl 3-iodo-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

C11H16IN3O2 — CID 155595256

IUPACtert-butyl 3-iodo-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCn1nc2c(c1I)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C11H16IN3O2/c1-11(2,3)17-10(16)15-5-7-8(6-15)13-14(4)9(7)12/h5-6H2,1-4H3
InChIKeyXRWDIEANIKAPFQ-UHFFFAOYSA-N
MW349.17 g/mol
LogP2.28
Rot. Bonds

About tert-butyl 3-iodo-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

tert-butyl 3-iodo-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (PubChem CID 155595256) has the molecular formula C11H16IN3O2 and a molecular weight of 349.17 g/mol. Its IUPAC name is tert-butyl 3-iodo-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-iodo-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
PubChem CID155595256
Molecular FormulaC11H16IN3O2
Molecular Weight349.17 g/mol
Exact Mass349.03
IUPAC Nametert-butyl 3-iodo-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCn1nc2c(c1I)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C11H16IN3O2/c1-11(2,3)17-10(16)15-5-7-8(6-15)13-14(4)9(7)12/h5-6H2,1-4H3
InChIKeyXRWDIEANIKAPFQ-UHFFFAOYSA-N
XLogP2.28
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(isoquinolin-3-ylamino)-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 130430992
tert-butyl 4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 135638419
tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane
CID 166476563
tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 169217625
tert-butyl 3-methylideneazetidine-1-carboxylate
CID 55269097
tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 130120542
3-amino-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylic acid
CID 133058260
tert-butyl 3,5-dioxopiperidine-1-carboxylate;hydrochloride
CID 170354095
tert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 169130195
tert-butyl 2-iodo-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate
CID 130115016
tert-butyl 3-amino-2-(2,2,2-trifluoroacetyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 112532532
tert-butyl 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 176515577

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-iodo-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-iodo-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (CID 155595256) is tert-butyl 3-iodo-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-iodo-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-iodo-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is Cn1nc2c(c1I)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-iodo-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The InChIKey is XRWDIEANIKAPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O2/c1-11(2,3)17-10(16)15-5-7-8(6-15)13-14(4)9(7)12/h5-6H2,1-4H3.
What are the key properties of tert-butyl 3-iodo-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
tert-butyl 3-iodo-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate has a molecular weight of 349.17 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-iodo-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is sourced from PubChem (CID 155595256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).