tert-butyl 1-[4-amino-3-[deuterio(difluoro)methoxy]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C17H20F2N4O3 — CID 167322928

IUPACtert-butyl 1-[4-amino-3-[deuterio(difluoro)methoxy]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILES[2H]C(F)(F)Oc1cc(-n2ncc3c2CN(C(=O)OC(C)(C)C)C3)ccc1N
InChIInChI=1S/C17H20F2N4O3/c1-17(2,3)26-16(24)22-8-10-7-21-23(13(10)9-22)11-4-5-12(20)14(6-11)25-15(18)19/h4-7,15H,8-9,20H2,1-3H3/i15D
InChIKeyYSTPGWQPZTYPKM-RWFJLFJASA-N
MW367.37 g/mol
LogP3.31
Rot. Bonds3

About tert-butyl 1-[4-amino-3-[deuterio(difluoro)methoxy]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

tert-butyl 1-[4-amino-3-[deuterio(difluoro)methoxy]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 167322928) has the molecular formula C17H20F2N4O3 and a molecular weight of 367.37 g/mol. Its IUPAC name is tert-butyl 1-[4-amino-3-[deuterio(difluoro)methoxy]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-amino-3-[deuterio(difluoro)methoxy]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID167322928
Molecular FormulaC17H20F2N4O3
Molecular Weight367.37 g/mol
Exact Mass367.16
IUPAC Nametert-butyl 1-[4-amino-3-[deuterio(difluoro)methoxy]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILES[2H]C(F)(F)Oc1cc(-n2ncc3c2CN(C(=O)OC(C)(C)C)C3)ccc1N
InChIInChI=1S/C17H20F2N4O3/c1-17(2,3)26-16(24)22-8-10-7-21-23(13(10)9-22)11-4-5-12(20)14(6-11)25-15(18)19/h4-7,15H,8-9,20H2,1-3H3/i15D
InChIKeyYSTPGWQPZTYPKM-RWFJLFJASA-N
XLogP3.31
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 1-[4-amino-3-[deuterio(difluoro)methoxy]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 1-(4-cyanophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
CID 118174402
2-[deuterio(difluoro)methoxy]-5-methyl-4-(5-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline
CID 167322873
tert-butyl 1-cyclopropyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 90426967
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-[[1-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]amino]piperidine-1-carboxylate
CID 164612890
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 67065842
tert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate
CID 90271895
tert-butyl 1-[(3-amino-4-hydroxy-1,2-benzoxazol-6-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 177114335
tert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)piperidine-1-carboxylate;methane
CID 145172719
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
tert-butyl 3-amino-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 159373493

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-amino-3-[deuterio(difluoro)methoxy]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 1-[4-amino-3-[deuterio(difluoro)methoxy]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 167322928) is tert-butyl 1-[4-amino-3-[deuterio(difluoro)methoxy]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-amino-3-[deuterio(difluoro)methoxy]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 1-[4-amino-3-[deuterio(difluoro)methoxy]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is [2H]C(F)(F)Oc1cc(-n2ncc3c2CN(C(=O)OC(C)(C)C)C3)ccc1N.
What is the InChIKey of tert-butyl 1-[4-amino-3-[deuterio(difluoro)methoxy]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is YSTPGWQPZTYPKM-RWFJLFJASA-N. The full InChI is InChI=1S/C17H20F2N4O3/c1-17(2,3)26-16(24)22-8-10-7-21-23(13(10)9-22)11-4-5-12(20)14(6-11)25-15(18)19/h4-7,15H,8-9,20H2,1-3H3/i15D.
What are the key properties of tert-butyl 1-[4-amino-3-[deuterio(difluoro)methoxy]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
tert-butyl 1-[4-amino-3-[deuterio(difluoro)methoxy]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 367.37 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-amino-3-[deuterio(difluoro)methoxy]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 167322928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).