tert-butyl 2-(3-chloro-4-ethylphenyl)-3-(diazenylcarbamoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-5-carboxylate

C22H27ClN6O3 — CID 136949995

IUPACtert-butyl 2-(3-chloro-4-ethylphenyl)-3-(diazenylcarbamoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-5-carboxylate
SMILES[H]/N=N/NC(=O)c1c(-c2ccc(CC)c(Cl)c2)nn2c1CN(C(=O)OC(C)(C)C)C1(CC1)C2
InChIInChI=1S/C22H27ClN6O3/c1-5-13-6-7-14(10-15(13)23)18-17(19(30)25-27-24)16-11-28(20(31)32-21(2,3)4)22(8-9-22)12-29(16)26-18/h6-7,10H,5,8-9,11-12H2,1-4H3,(H2,24,25,30)
InChIKeyDSCVGDYMWOJALQ-UHFFFAOYSA-N
MW458.95 g/mol
LogP4.72
Rot. Bonds4

About tert-butyl 2-(3-chloro-4-ethylphenyl)-3-(diazenylcarbamoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-5-carboxylate

tert-butyl 2-(3-chloro-4-ethylphenyl)-3-(diazenylcarbamoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-5-carboxylate (PubChem CID 136949995) has the molecular formula C22H27ClN6O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is tert-butyl 2-(3-chloro-4-ethylphenyl)-3-(diazenylcarbamoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-chloro-4-ethylphenyl)-3-(diazenylcarbamoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-5-carboxylate
PubChem CID136949995
Molecular FormulaC22H27ClN6O3
Molecular Weight458.95 g/mol
Exact Mass458.18
IUPAC Nametert-butyl 2-(3-chloro-4-ethylphenyl)-3-(diazenylcarbamoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-5-carboxylate
SMILES[H]/N=N/NC(=O)c1c(-c2ccc(CC)c(Cl)c2)nn2c1CN(C(=O)OC(C)(C)C)C1(CC1)C2
InChIInChI=1S/C22H27ClN6O3/c1-5-13-6-7-14(10-15(13)23)18-17(19(30)25-27-24)16-11-28(20(31)32-21(2,3)4)22(8-9-22)12-29(16)26-18/h6-7,10H,5,8-9,11-12H2,1-4H3,(H2,24,25,30)
InChIKeyDSCVGDYMWOJALQ-UHFFFAOYSA-N
XLogP4.72
TPSA112.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-N-tert-butyl-2-(3-chloro-4-ethylphenyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3,5-dicarboxamide
CID 118087438
tert-butyl 7-butyl-3-carbamoyl-2-(3-chloro-4-ethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118085466
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-9,9-difluoro-4,6,7,8,10,11-hexahydropyrazolo[1,5-a][1,4]diazecine-5-carboxylate
CID 123441722
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate
CID 118069373
tert-butyl 7-[(2-bromo-4-chlorophenyl)methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 172654272
tert-butyl 3-carbamoyl-2-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118085438
3-N-tert-butyl-2-(3,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118062347
tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118085424
tert-butyl 2-(3-chloro-4-fluorophenyl)-3-cyano-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118071212
tert-butyl 3-(1,3-benzodioxol-5-yl)-4-chloroindazole-1-carboxylate
CID 155410842
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118069376
1-O-tert-butyl 5-O-methyl 4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 46855924

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-chloro-4-ethylphenyl)-3-(diazenylcarbamoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-5-carboxylate?
The IUPAC name of tert-butyl 2-(3-chloro-4-ethylphenyl)-3-(diazenylcarbamoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-5-carboxylate (CID 136949995) is tert-butyl 2-(3-chloro-4-ethylphenyl)-3-(diazenylcarbamoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-chloro-4-ethylphenyl)-3-(diazenylcarbamoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-5-carboxylate?
The canonical SMILES for tert-butyl 2-(3-chloro-4-ethylphenyl)-3-(diazenylcarbamoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-5-carboxylate is [H]/N=N/NC(=O)c1c(-c2ccc(CC)c(Cl)c2)nn2c1CN(C(=O)OC(C)(C)C)C1(CC1)C2.
What is the InChIKey of tert-butyl 2-(3-chloro-4-ethylphenyl)-3-(diazenylcarbamoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-5-carboxylate?
The InChIKey is DSCVGDYMWOJALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O3/c1-5-13-6-7-14(10-15(13)23)18-17(19(30)25-27-24)16-11-28(20(31)32-21(2,3)4)22(8-9-22)12-29(16)26-18/h6-7,10H,5,8-9,11-12H2,1-4H3,(H2,24,25,30).
What are the key properties of tert-butyl 2-(3-chloro-4-ethylphenyl)-3-(diazenylcarbamoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-5-carboxylate?
tert-butyl 2-(3-chloro-4-ethylphenyl)-3-(diazenylcarbamoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-5-carboxylate has a molecular weight of 458.95 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-chloro-4-ethylphenyl)-3-(diazenylcarbamoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-5-carboxylate is sourced from PubChem (CID 136949995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).