[2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C33H39ClN4O7 — CID 76773182

IUPAC[2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1cc(N2Cc3cn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCC(OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C1CC1
InChIInChI=1S/C33H39ClN4O7/c1-19(2)28(35-32(41)45-33(3,4)5)31(40)44-27(20-7-8-20)18-43-25-14-13-24(15-26(25)42-6)37-16-21-17-38(36-29(21)30(37)39)23-11-9-22(34)10-12-23/h9-15,17,19-20,27-28H,7-8,16,18H2,1-6H3,(H,35,41)
InChIKeyOZTWHHQDIKISRI-UHFFFAOYSA-N
MW639.15 g/mol
LogP5.94
Rot. Bonds11

About [2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 76773182) has the molecular formula C33H39ClN4O7 and a molecular weight of 639.15 g/mol. Its IUPAC name is [2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID76773182
Molecular FormulaC33H39ClN4O7
Molecular Weight639.15 g/mol
Exact Mass638.25
IUPAC Name[2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1cc(N2Cc3cn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCC(OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C1CC1
InChIInChI=1S/C33H39ClN4O7/c1-19(2)28(35-32(41)45-33(3,4)5)31(40)44-27(20-7-8-20)18-43-25-14-13-24(15-26(25)42-6)37-16-21-17-38(36-29(21)30(37)39)23-11-9-22(34)10-12-23/h9-15,17,19-20,27-28H,7-8,16,18H2,1-6H3,(H,35,41)
InChIKeyOZTWHHQDIKISRI-UHFFFAOYSA-N
XLogP5.94
TPSA121.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.15
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

[2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 2-amino-3-methylbutanoate
CID 75167575
2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 46189853
[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenyl] N-methyl-N-pyrrolidin-3-ylcarbamate
CID 67304420
tert-butyl N-[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58386142
[(2S)-1-[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] (2S)-2-(chloroamino)-3-methylbutanoate
CID 88910191
4-chloroaniline;1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one
CID 143980998
chloromethane;[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate
CID 143973800
N-[1-[5-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide
CID 46188778
4-chloroaniline;ethane;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one
CID 143980992
4-[(4-chlorophenyl)hydrazinylidene]-1-[4-(2-cyclopropylbutoxy)-3-methoxyphenyl]-3-iminopyrrolidin-2-one
CID 90937471
6-(4-chlorophenyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 45279489
1-[4-(2-cyclopropyl-3-hydroxypropoxy)-3-methoxyphenyl]-3,4-diiminopyrrolidin-2-one
CID 143980999

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 76773182) is [2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COc1cc(N2Cc3cn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCC(OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C1CC1.
What is the InChIKey of [2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is OZTWHHQDIKISRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN4O7/c1-19(2)28(35-32(41)45-33(3,4)5)31(40)44-27(20-7-8-20)18-43-25-14-13-24(15-26(25)42-6)37-16-21-17-38(36-29(21)30(37)39)23-11-9-22(34)10-12-23/h9-15,17,19-20,27-28H,7-8,16,18H2,1-6H3,(H,35,41).
What are the key properties of [2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 639.15 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 76773182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).