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

C37H47N5O7 — CID 167570639

IUPACtert-butyl 6-methyl-3-[methyl-[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-[1-(methylamino)cyclopropyl]benzoate
SMILESCNC1(c2ccc(C(=O)OC)cc2)CC1.Cc1ccc(C2(N(C)C(=O)c3cnn4c3CN(C(=O)OC(C)(C)C)C(C)C4)CC2)cc1.O=C=O
InChIInChI=1S/C24H32N4O3.C12H15NO2.CO2/c1-16-7-9-18(10-8-16)24(11-12-24)26(6)21(29)19-13-25-28-14-17(2)27(15-20(19)28)22(30)31-23(3,4)5;1-13-12(7-8-12)10-5-3-9(4-6-10)11(14)15-2;2-1-3/h7-10,13,17H,11-12,14-15H2,1-6H3;3-6,13H,7-8H2,1-2H3;
InChIKeyFWBOWKTXMKAHKA-UHFFFAOYSA-N
MW673.81 g/mol
LogP5.19
Rot. Bonds6

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

tert-butyl 6-methyl-3-[methyl-[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-[1-(methylamino)cyclopropyl]benzoate (PubChem CID 167570639) has the molecular formula C37H47N5O7 and a molecular weight of 673.81 g/mol. Its IUPAC name is tert-butyl 6-methyl-3-[methyl-[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-[1-(methylamino)cyclopropyl]benzoate.

Molecular Properties

Compound Nametert-butyl 6-methyl-3-[methyl-[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-[1-(methylamino)cyclopropyl]benzoate
PubChem CID167570639
Molecular FormulaC37H47N5O7
Molecular Weight673.81 g/mol
Exact Mass673.35
IUPAC Nametert-butyl 6-methyl-3-[methyl-[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-[1-(methylamino)cyclopropyl]benzoate
SMILESCNC1(c2ccc(C(=O)OC)cc2)CC1.Cc1ccc(C2(N(C)C(=O)c3cnn4c3CN(C(=O)OC(C)(C)C)C(C)C4)CC2)cc1.O=C=O
InChIInChI=1S/C24H32N4O3.C12H15NO2.CO2/c1-16-7-9-18(10-8-16)24(11-12-24)26(6)21(29)19-13-25-28-14-17(2)27(15-20(19)28)22(30)31-23(3,4)5;1-13-12(7-8-12)10-5-3-9(4-6-10)11(14)15-2;2-1-3/h7-10,13,17H,11-12,14-15H2,1-6H3;3-6,13H,7-8H2,1-2H3;
InChIKeyFWBOWKTXMKAHKA-UHFFFAOYSA-N
XLogP5.19
TPSA140.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.81
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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 6-methyl-3-[methyl-[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-[1-(methylamino)cyclopropyl]benzoate?
The IUPAC name of tert-butyl 6-methyl-3-[methyl-[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-[1-(methylamino)cyclopropyl]benzoate (CID 167570639) is tert-butyl 6-methyl-3-[methyl-[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-[1-(methylamino)cyclopropyl]benzoate.
What is the SMILES notation for tert-butyl 6-methyl-3-[methyl-[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-[1-(methylamino)cyclopropyl]benzoate?
The canonical SMILES for tert-butyl 6-methyl-3-[methyl-[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-[1-(methylamino)cyclopropyl]benzoate is CNC1(c2ccc(C(=O)OC)cc2)CC1.Cc1ccc(C2(N(C)C(=O)c3cnn4c3CN(C(=O)OC(C)(C)C)C(C)C4)CC2)cc1.O=C=O.
What is the InChIKey of tert-butyl 6-methyl-3-[methyl-[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-[1-(methylamino)cyclopropyl]benzoate?
The InChIKey is FWBOWKTXMKAHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3.C12H15NO2.CO2/c1-16-7-9-18(10-8-16)24(11-12-24)26(6)21(29)19-13-25-28-14-17(2)27(15-20(19)28)22(30)31-23(3,4)5;1-13-12(7-8-12)10-5-3-9(4-6-10)11(14)15-2;2-1-3/h7-10,13,17H,11-12,14-15H2,1-6H3;3-6,13H,7-8H2,1-2H3;.
What are the key properties of tert-butyl 6-methyl-3-[methyl-[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-[1-(methylamino)cyclopropyl]benzoate?
tert-butyl 6-methyl-3-[methyl-[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-[1-(methylamino)cyclopropyl]benzoate has a molecular weight of 673.81 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-3-[methyl-[1-(4-methylphenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbon dioxide;methyl 4-[1-(methylamino)cyclopropyl]benzoate is sourced from PubChem (CID 167570639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).