ethyl 7-(4-fluorophenyl)-3-oxo-5-[(E)-2-phenylethenyl]-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate

C23H21FN2O3 — CID 122367572

IUPACethyl 7-(4-fluorophenyl)-3-oxo-5-[(E)-2-phenylethenyl]-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCCOC(=O)C1=C(/C=C/c2ccccc2)N2C(=O)CCN2C1c1ccc(F)cc1
InChIInChI=1S/C23H21FN2O3/c1-2-29-23(28)21-19(13-8-16-6-4-3-5-7-16)26-20(27)14-15-25(26)22(21)17-9-11-18(24)12-10-17/h3-13,22H,2,14-15H2,1H3/b13-8+
InChIKeyUSQPVBPSZXYMGJ-MDWZMJQESA-N
MW392.43 g/mol
LogP3.86
Rot. Bonds5

About ethyl 7-(4-fluorophenyl)-3-oxo-5-[(E)-2-phenylethenyl]-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate

ethyl 7-(4-fluorophenyl)-3-oxo-5-[(E)-2-phenylethenyl]-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate (PubChem CID 122367572) has the molecular formula C23H21FN2O3 and a molecular weight of 392.43 g/mol. Its IUPAC name is ethyl 7-(4-fluorophenyl)-3-oxo-5-[(E)-2-phenylethenyl]-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-fluorophenyl)-3-oxo-5-[(E)-2-phenylethenyl]-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
PubChem CID122367572
Molecular FormulaC23H21FN2O3
Molecular Weight392.43 g/mol
Exact Mass392.15
IUPAC Nameethyl 7-(4-fluorophenyl)-3-oxo-5-[(E)-2-phenylethenyl]-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCCOC(=O)C1=C(/C=C/c2ccccc2)N2C(=O)CCN2C1c1ccc(F)cc1
InChIInChI=1S/C23H21FN2O3/c1-2-29-23(28)21-19(13-8-16-6-4-3-5-7-16)26-20(27)14-15-25(26)22(21)17-9-11-18(24)12-10-17/h3-13,22H,2,14-15H2,1H3/b13-8+
InChIKeyUSQPVBPSZXYMGJ-MDWZMJQESA-N
XLogP3.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 7-(4-fluorophenyl)-3-oxo-5-[(E)-2-phenylethenyl]-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate with MolForge

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Related Compounds

methyl (Z)-3-(benzylamino)-2-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate
CID 16758994
methyl 3-(benzylamino)-2-[(S)-(3-fluorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate
CID 49858694
methyl 3-(benzylamino)-2-[(S)-(3-fluorophenyl)-(prop-2-enoxycarbonylamino)methyl]but-2-enoate
CID 49858451
methyl (Z)-3-(benzylamino)-2-[(S)-(3-fluorophenyl)-(prop-2-enoxycarbonylamino)methyl]but-2-enoate
CID 24750339
methyl (7S)-7-(2-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 134924449
methyl (7R)-3-oxo-7-[3-(trifluoromethyl)phenyl]-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 134924564
ethyl (7R)-7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 134949128
Ethyl 5,5,6-trimethyl-9-phenyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate
CID 135000248
Ethyl 3,3-dimethyl-1-oxo-5-phenyl-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 72965972
ethyl (2E)-2-(3-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-5-ylidene)propanoate
CID 101958174
methyl (Z)-3-(benzylamino)-2-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate
CID 16759093
ethyl 7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 72701272

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-fluorophenyl)-3-oxo-5-[(E)-2-phenylethenyl]-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The IUPAC name of ethyl 7-(4-fluorophenyl)-3-oxo-5-[(E)-2-phenylethenyl]-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate (CID 122367572) is ethyl 7-(4-fluorophenyl)-3-oxo-5-[(E)-2-phenylethenyl]-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate.
What is the SMILES notation for ethyl 7-(4-fluorophenyl)-3-oxo-5-[(E)-2-phenylethenyl]-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The canonical SMILES for ethyl 7-(4-fluorophenyl)-3-oxo-5-[(E)-2-phenylethenyl]-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate is CCOC(=O)C1=C(/C=C/c2ccccc2)N2C(=O)CCN2C1c1ccc(F)cc1.
What is the InChIKey of ethyl 7-(4-fluorophenyl)-3-oxo-5-[(E)-2-phenylethenyl]-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The InChIKey is USQPVBPSZXYMGJ-MDWZMJQESA-N. The full InChI is InChI=1S/C23H21FN2O3/c1-2-29-23(28)21-19(13-8-16-6-4-3-5-7-16)26-20(27)14-15-25(26)22(21)17-9-11-18(24)12-10-17/h3-13,22H,2,14-15H2,1H3/b13-8+.
What are the key properties of ethyl 7-(4-fluorophenyl)-3-oxo-5-[(E)-2-phenylethenyl]-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
ethyl 7-(4-fluorophenyl)-3-oxo-5-[(E)-2-phenylethenyl]-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate has a molecular weight of 392.43 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-fluorophenyl)-3-oxo-5-[(E)-2-phenylethenyl]-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate is sourced from PubChem (CID 122367572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).