tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate

C37H47N5O7 — CID 165086636

IUPACtert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate
SMILESCNC1(c2ccc(C(=O)OC)cc2)CC1.COC(=O)c1ccc(C2(N(C)C(=O)c3cnn4c3CN(C(=O)OC(C)(C)C)C(C)C4)CC2)cc1
InChIInChI=1S/C25H32N4O5.C12H15NO2/c1-16-14-29-20(15-28(16)23(32)34-24(2,3)4)19(13-26-29)21(30)27(5)25(11-12-25)18-9-7-17(8-10-18)22(31)33-6;1-13-12(7-8-12)10-5-3-9(4-6-10)11(14)15-2/h7-10,13,16H,11-12,14-15H2,1-6H3;3-6,13H,7-8H2,1-2H3
InChIKeyVZXCMOZYCNVVSL-UHFFFAOYSA-N
MW673.81 g/mol
LogP5.25
Rot. Bonds7

About tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate

tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate (PubChem CID 165086636) has the molecular formula C37H47N5O7 and a molecular weight of 673.81 g/mol. Its IUPAC name is tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate
PubChem CID165086636
Molecular FormulaC37H47N5O7
Molecular Weight673.81 g/mol
Exact Mass673.35
IUPAC Nametert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate
SMILESCNC1(c2ccc(C(=O)OC)cc2)CC1.COC(=O)c1ccc(C2(N(C)C(=O)c3cnn4c3CN(C(=O)OC(C)(C)C)C(C)C4)CC2)cc1
InChIInChI=1S/C25H32N4O5.C12H15NO2/c1-16-14-29-20(15-28(16)23(32)34-24(2,3)4)19(13-26-29)21(30)27(5)25(11-12-25)18-9-7-17(8-10-18)22(31)33-6;1-13-12(7-8-12)10-5-3-9(4-6-10)11(14)15-2/h7-10,13,16H,11-12,14-15H2,1-6H3;3-6,13H,7-8H2,1-2H3
InChIKeyVZXCMOZYCNVVSL-UHFFFAOYSA-N
XLogP5.25
TPSA132.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.81
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate with MolForge

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Related Compounds

US10364238, Example 131
CID 121364999
benzyl 3-(methylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 134788680
benzyl 3-(prop-2-enylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 134789971
methyl 2-[[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzoate
CID 99788420
Methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoate
CID 143451596
Methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoate
CID 143451688
Methyl 4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoate
CID 143451741
Methyl 4-[1-[5-[[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate
CID 143452112
Methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]-5-[(2,2,2-trifluoroacetyl)amino]indazole-6-carboxylate
CID 170436477
Methyl 4-fluoro-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl]amino]benzoate
CID 167777045
Methyl 2-[[(3-fluoro-4-methoxycarbonylbenzoyl)amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
CID 167783009
methyl 4-[(E,4R)-5-[(1,5-dimethylpyrazol-3-yl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459589

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate?
The IUPAC name of tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate (CID 165086636) is tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate.
What is the SMILES notation for tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate?
The canonical SMILES for tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate is CNC1(c2ccc(C(=O)OC)cc2)CC1.COC(=O)c1ccc(C2(N(C)C(=O)c3cnn4c3CN(C(=O)OC(C)(C)C)C(C)C4)CC2)cc1.
What is the InChIKey of tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate?
The InChIKey is VZXCMOZYCNVVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5.C12H15NO2/c1-16-14-29-20(15-28(16)23(32)34-24(2,3)4)19(13-26-29)21(30)27(5)25(11-12-25)18-9-7-17(8-10-18)22(31)33-6;1-13-12(7-8-12)10-5-3-9(4-6-10)11(14)15-2/h7-10,13,16H,11-12,14-15H2,1-6H3;3-6,13H,7-8H2,1-2H3.
What are the key properties of tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate?
tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate has a molecular weight of 673.81 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate is sourced from PubChem (CID 165086636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).