benzyl 3-(benzhydrylideneamino)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C33H27FN4O2 — CID 167350301

IUPACbenzyl 3-(benzhydrylideneamino)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CCn2nc(-c3ccc(F)cc3)c(N=C(c3ccccc3)c3ccccc3)c2C1
InChIInChI=1S/C33H27FN4O2/c34-28-18-16-27(17-19-28)31-32(35-30(25-12-6-2-7-13-25)26-14-8-3-9-15-26)29-22-37(20-21-38(29)36-31)33(39)40-23-24-10-4-1-5-11-24/h1-19H,20-23H2
InChIKeyILRFZYWBOOLRIB-UHFFFAOYSA-N
MW530.60 g/mol
LogP7.01
Rot. Bonds6

About benzyl 3-(benzhydrylideneamino)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

benzyl 3-(benzhydrylideneamino)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 167350301) has the molecular formula C33H27FN4O2 and a molecular weight of 530.60 g/mol. Its IUPAC name is benzyl 3-(benzhydrylideneamino)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(benzhydrylideneamino)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID167350301
Molecular FormulaC33H27FN4O2
Molecular Weight530.60 g/mol
Exact Mass530.21
IUPAC Namebenzyl 3-(benzhydrylideneamino)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CCn2nc(-c3ccc(F)cc3)c(N=C(c3ccccc3)c3ccccc3)c2C1
InChIInChI=1S/C33H27FN4O2/c34-28-18-16-27(17-19-28)31-32(35-30(25-12-6-2-7-13-25)26-14-8-3-9-15-26)29-22-37(20-21-38(29)36-31)33(39)40-23-24-10-4-1-5-11-24/h1-19H,20-23H2
InChIKeyILRFZYWBOOLRIB-UHFFFAOYSA-N
XLogP7.01
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 2-carbamoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 75365747
benzyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate
CID 20787792
benzyl 8-ethyl-11-(4-fluorophenyl)-2-oxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-5-carboxylate
CID 146160700
benzyl 4-fluorospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 118179010
benzyl 1-methyl-3-oxo-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 112547120
dibenzyl 4-[(4-fluorobenzoyl)amino]piperazine-1,3-dicarboxylate
CID 151647759
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
benzyl 3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 58417718
4-(3-methyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)benzoic acid
CID 70916323
(2R)-1-[(4-fluorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440397

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(benzhydrylideneamino)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of benzyl 3-(benzhydrylideneamino)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 167350301) is benzyl 3-(benzhydrylideneamino)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for benzyl 3-(benzhydrylideneamino)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for benzyl 3-(benzhydrylideneamino)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is O=C(OCc1ccccc1)N1CCn2nc(-c3ccc(F)cc3)c(N=C(c3ccccc3)c3ccccc3)c2C1.
What is the InChIKey of benzyl 3-(benzhydrylideneamino)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is ILRFZYWBOOLRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN4O2/c34-28-18-16-27(17-19-28)31-32(35-30(25-12-6-2-7-13-25)26-14-8-3-9-15-26)29-22-37(20-21-38(29)36-31)33(39)40-23-24-10-4-1-5-11-24/h1-19H,20-23H2.
What are the key properties of benzyl 3-(benzhydrylideneamino)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
benzyl 3-(benzhydrylideneamino)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 530.60 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(benzhydrylideneamino)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 167350301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).