tert-butyl 3-(benzhydrylideneamino)-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C32H33FN4O2 — CID 163682729

IUPACtert-butyl 3-(benzhydrylideneamino)-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCc1cc(-c2nn3c(c2N=C(c2ccccc2)c2ccccc2)CN(C(=O)OC(C)(C)C)CC3)cc(C)c1F
InChIInChI=1S/C32H33FN4O2/c1-21-18-25(19-22(2)27(21)33)29-30(26-20-36(16-17-37(26)35-29)31(38)39-32(3,4)5)34-28(23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,18-19H,16-17,20H2,1-5H3
InChIKeyJMDUTAOBHUSGRF-UHFFFAOYSA-N
MW524.64 g/mol
LogP7.23
Rot. Bonds4

About tert-butyl 3-(benzhydrylideneamino)-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 3-(benzhydrylideneamino)-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 163682729) has the molecular formula C32H33FN4O2 and a molecular weight of 524.64 g/mol. Its IUPAC name is tert-butyl 3-(benzhydrylideneamino)-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(benzhydrylideneamino)-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID163682729
Molecular FormulaC32H33FN4O2
Molecular Weight524.64 g/mol
Exact Mass524.26
IUPAC Nametert-butyl 3-(benzhydrylideneamino)-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCc1cc(-c2nn3c(c2N=C(c2ccccc2)c2ccccc2)CN(C(=O)OC(C)(C)C)CC3)cc(C)c1F
InChIInChI=1S/C32H33FN4O2/c1-21-18-25(19-22(2)27(21)33)29-30(26-20-36(16-17-37(26)35-29)31(38)39-32(3,4)5)34-28(23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,18-19H,16-17,20H2,1-5H3
InChIKeyJMDUTAOBHUSGRF-UHFFFAOYSA-N
XLogP7.23
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.64
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(benzhydrylideneamino)-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 3-(benzhydrylideneamino)-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 163682729) is tert-butyl 3-(benzhydrylideneamino)-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(benzhydrylideneamino)-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(benzhydrylideneamino)-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is Cc1cc(-c2nn3c(c2N=C(c2ccccc2)c2ccccc2)CN(C(=O)OC(C)(C)C)CC3)cc(C)c1F.
What is the InChIKey of tert-butyl 3-(benzhydrylideneamino)-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is JMDUTAOBHUSGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O2/c1-21-18-25(19-22(2)27(21)33)29-30(26-20-36(16-17-37(26)35-29)31(38)39-32(3,4)5)34-28(23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,18-19H,16-17,20H2,1-5H3.
What are the key properties of tert-butyl 3-(benzhydrylideneamino)-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-(benzhydrylideneamino)-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 524.64 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(benzhydrylideneamino)-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 163682729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).