tert-butyl 2-[4-chloro-6-(4-methoxyphenyl)-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

C22H23ClN4O3 — CID 171470149

IUPACtert-butyl 2-[4-chloro-6-(4-methoxyphenyl)-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCOc1ccc(-c2cc(Cl)cc(-n3cc4c(n3)CN(C(=O)OC(C)(C)C)C4)n2)cc1
InChIInChI=1S/C22H23ClN4O3/c1-22(2,3)30-21(28)26-11-15-12-27(25-19(15)13-26)20-10-16(23)9-18(24-20)14-5-7-17(29-4)8-6-14/h5-10,12H,11,13H2,1-4H3
InChIKeyDGTWWRPQUYFDJD-UHFFFAOYSA-N
MW426.90 g/mol
LogP4.85
Rot. Bonds3

About tert-butyl 2-[4-chloro-6-(4-methoxyphenyl)-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

tert-butyl 2-[4-chloro-6-(4-methoxyphenyl)-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (PubChem CID 171470149) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is tert-butyl 2-[4-chloro-6-(4-methoxyphenyl)-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-chloro-6-(4-methoxyphenyl)-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
PubChem CID171470149
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Nametert-butyl 2-[4-chloro-6-(4-methoxyphenyl)-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCOc1ccc(-c2cc(Cl)cc(-n3cc4c(n3)CN(C(=O)OC(C)(C)C)C4)n2)cc1
InChIInChI=1S/C22H23ClN4O3/c1-22(2,3)30-21(28)26-11-15-12-27(25-19(15)13-26)20-10-16(23)9-18(24-20)14-5-7-17(29-4)8-6-14/h5-10,12H,11,13H2,1-4H3
InChIKeyDGTWWRPQUYFDJD-UHFFFAOYSA-N
XLogP4.85
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[4-chloro-6-(4-methoxyphenyl)-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(4-methoxyphenyl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156875796
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-[1-(3-methoxyphenyl)ethyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156635001
tert-butyl 2-[(3-chlorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 155591357
tert-butyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 164872076
tert-butyl 2-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 174146412
tert-butyl 11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-5-carboxylate
CID 68659021
tert-butyl 2-(3-bromo-2-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 135148253
tert-butyl 2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59569432
tert-butyl 2-[3-(difluoromethoxy)phenyl]sulfinyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156875802
tert-butyl 6-[(4-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935863

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-chloro-6-(4-methoxyphenyl)-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[4-chloro-6-(4-methoxyphenyl)-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (CID 171470149) is tert-butyl 2-[4-chloro-6-(4-methoxyphenyl)-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-chloro-6-(4-methoxyphenyl)-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[4-chloro-6-(4-methoxyphenyl)-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is COc1ccc(-c2cc(Cl)cc(-n3cc4c(n3)CN(C(=O)OC(C)(C)C)C4)n2)cc1.
What is the InChIKey of tert-butyl 2-[4-chloro-6-(4-methoxyphenyl)-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The InChIKey is DGTWWRPQUYFDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-22(2,3)30-21(28)26-11-15-12-27(25-19(15)13-26)20-10-16(23)9-18(24-20)14-5-7-17(29-4)8-6-14/h5-10,12H,11,13H2,1-4H3.
What are the key properties of tert-butyl 2-[4-chloro-6-(4-methoxyphenyl)-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
tert-butyl 2-[4-chloro-6-(4-methoxyphenyl)-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate has a molecular weight of 426.90 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-chloro-6-(4-methoxyphenyl)-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is sourced from PubChem (CID 171470149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).