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

C17H20ClN3O2 — CID 155591357

IUPACtert-butyl 2-[(3-chlorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cn(Cc3cccc(Cl)c3)nc2C1
InChIInChI=1S/C17H20ClN3O2/c1-17(2,3)23-16(22)20-9-13-10-21(19-15(13)11-20)8-12-5-4-6-14(18)7-12/h4-7,10H,8-9,11H2,1-3H3
InChIKeyACTULZMKOKAANX-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.84
Rot. Bonds2

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

tert-butyl 2-[(3-chlorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (PubChem CID 155591357) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is tert-butyl 2-[(3-chlorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-chlorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
PubChem CID155591357
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Nametert-butyl 2-[(3-chlorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cn(Cc3cccc(Cl)c3)nc2C1
InChIInChI=1S/C17H20ClN3O2/c1-17(2,3)23-16(22)20-9-13-10-21(19-15(13)11-20)8-12-5-4-6-14(18)7-12/h4-7,10H,8-9,11H2,1-3H3
InChIKeyACTULZMKOKAANX-UHFFFAOYSA-N
XLogP3.84
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid
CID 175094373
tert-butyl 2-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 129155278
tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 169217625
tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;bis(methyl 3-[[5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate);methyl 3-[[3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate
CID 167656653
tert-butyl 2-[(8-bromo-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 176804081
tert-butyl 4-amino-4-[(3-chlorophenyl)methyl]piperidine-1-carboxylate
CID 86276713
3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid
CID 63278823
tert-butyl 4-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111024238
tert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
CID 71757706
tert-butyl 2-[1-(3-methoxyphenyl)ethyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156635001
tert-butyl 2-[4-chloro-6-(4-methoxyphenyl)-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 171470149
tert-butyl 6-chloro-4-oxo-1,3-dihydroisoquinoline-2-carboxylate
CID 86767352

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-chlorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[(3-chlorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (CID 155591357) is tert-butyl 2-[(3-chlorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-chlorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-chlorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2cn(Cc3cccc(Cl)c3)nc2C1.
What is the InChIKey of tert-butyl 2-[(3-chlorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The InChIKey is ACTULZMKOKAANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-17(2,3)23-16(22)20-9-13-10-21(19-15(13)11-20)8-12-5-4-6-14(18)7-12/h4-7,10H,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 2-[(3-chlorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
tert-butyl 2-[(3-chlorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate has a molecular weight of 333.82 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-chlorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is sourced from PubChem (CID 155591357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).