tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane

C23H31BrN4O3 — CID 155716331

IUPACtert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCn2ncc(C(=O)NC3(c4cccc(Br)c4)CC3)c2C1
InChIInChI=1S/C21H25BrN4O3.C2H6/c1-20(2,3)29-19(28)25-9-10-26-17(13-25)16(12-23-26)18(27)24-21(7-8-21)14-5-4-6-15(22)11-14;1-2/h4-6,11-12H,7-10,13H2,1-3H3,(H,24,27);1-2H3
InChIKeyLYIMWJATVJGTKW-UHFFFAOYSA-N
MW491.43 g/mol
LogP4.84
Rot. Bonds3

About tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane

tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane (PubChem CID 155716331) has the molecular formula C23H31BrN4O3 and a molecular weight of 491.43 g/mol. Its IUPAC name is tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane
PubChem CID155716331
Molecular FormulaC23H31BrN4O3
Molecular Weight491.43 g/mol
Exact Mass490.16
IUPAC Nametert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCn2ncc(C(=O)NC3(c4cccc(Br)c4)CC3)c2C1
InChIInChI=1S/C21H25BrN4O3.C2H6/c1-20(2,3)29-19(28)25-9-10-26-17(13-25)16(12-23-26)18(27)24-21(7-8-21)14-5-4-6-15(22)11-14;1-2/h4-6,11-12H,7-10,13H2,1-3H3,(H,24,27);1-2H3
InChIKeyLYIMWJATVJGTKW-UHFFFAOYSA-N
XLogP4.84
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(3-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 58993478
[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid
CID 163323414
tert-butyl 3-ethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 169193876
tert-butyl 3-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170622419
tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;methyl 4-[1-(methylamino)cyclopropyl]benzoate;methyl 4-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate
CID 165039827
tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-(methylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 172704581
2-[4-[1-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]phenyl]acetic acid
CID 155260057
tert-butyl 3-cyclopentyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121484167
2-(3-bromophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid
CID 53273863
tert-butyl 3-(2-aminopyrimidin-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 154867794
3-fluoro-2-[1-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoic acid
CID 156903114
3-[[1-(trifluoromethyl)cyclobutyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
CID 166721277

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane?
The IUPAC name of tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane (CID 155716331) is tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCn2ncc(C(=O)NC3(c4cccc(Br)c4)CC3)c2C1.
What is the InChIKey of tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane?
The InChIKey is LYIMWJATVJGTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O3.C2H6/c1-20(2,3)29-19(28)25-9-10-26-17(13-25)16(12-23-26)18(27)24-21(7-8-21)14-5-4-6-15(22)11-14;1-2/h4-6,11-12H,7-10,13H2,1-3H3,(H,24,27);1-2H3.
What are the key properties of tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane?
tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane has a molecular weight of 491.43 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane is sourced from PubChem (CID 155716331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).