4-hydroxy-2-phenyl-1-[3-[4-(2H-tetrazol-5-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]butan-1-one

C22H21N7O2 — CID 11200836

IUPAC4-hydroxy-2-phenyl-1-[3-[4-(2H-tetrazol-5-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]butan-1-one
SMILESO=C(C(CCO)c1ccccc1)N1Cc2[nH]nc(-c3ccc(-c4nn[nH]n4)cc3)c2C1
InChIInChI=1S/C22H21N7O2/c30-11-10-17(14-4-2-1-3-5-14)22(31)29-12-18-19(13-29)23-24-20(18)15-6-8-16(9-7-15)21-25-27-28-26-21/h1-9,17,30H,10-13H2,(H,23,24)(H,25,26,27,28)
InChIKeyZYBDSJGAFVWIQJ-UHFFFAOYSA-N
MW415.46 g/mol
LogP2.27
Rot. Bonds6

About 4-hydroxy-2-phenyl-1-[3-[4-(2H-tetrazol-5-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]butan-1-one

4-hydroxy-2-phenyl-1-[3-[4-(2H-tetrazol-5-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]butan-1-one (PubChem CID 11200836) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 4-hydroxy-2-phenyl-1-[3-[4-(2H-tetrazol-5-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]butan-1-one.

Molecular Properties

Compound Name4-hydroxy-2-phenyl-1-[3-[4-(2H-tetrazol-5-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]butan-1-one
PubChem CID11200836
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name4-hydroxy-2-phenyl-1-[3-[4-(2H-tetrazol-5-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]butan-1-one
SMILESO=C(C(CCO)c1ccccc1)N1Cc2[nH]nc(-c3ccc(-c4nn[nH]n4)cc3)c2C1
InChIInChI=1S/C22H21N7O2/c30-11-10-17(14-4-2-1-3-5-14)22(31)29-12-18-19(13-29)23-24-20(18)15-6-8-16(9-7-15)21-25-27-28-26-21/h1-9,17,30H,10-13H2,(H,23,24)(H,25,26,27,28)
InChIKeyZYBDSJGAFVWIQJ-UHFFFAOYSA-N
XLogP2.27
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-phenyl-1-[3-[4-(2H-tetrazol-5-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]butan-1-one?
The IUPAC name of 4-hydroxy-2-phenyl-1-[3-[4-(2H-tetrazol-5-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]butan-1-one (CID 11200836) is 4-hydroxy-2-phenyl-1-[3-[4-(2H-tetrazol-5-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]butan-1-one.
What is the SMILES notation for 4-hydroxy-2-phenyl-1-[3-[4-(2H-tetrazol-5-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]butan-1-one?
The canonical SMILES for 4-hydroxy-2-phenyl-1-[3-[4-(2H-tetrazol-5-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]butan-1-one is O=C(C(CCO)c1ccccc1)N1Cc2[nH]nc(-c3ccc(-c4nn[nH]n4)cc3)c2C1.
What is the InChIKey of 4-hydroxy-2-phenyl-1-[3-[4-(2H-tetrazol-5-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]butan-1-one?
The InChIKey is ZYBDSJGAFVWIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2/c30-11-10-17(14-4-2-1-3-5-14)22(31)29-12-18-19(13-29)23-24-20(18)15-6-8-16(9-7-15)21-25-27-28-26-21/h1-9,17,30H,10-13H2,(H,23,24)(H,25,26,27,28).
What are the key properties of 4-hydroxy-2-phenyl-1-[3-[4-(2H-tetrazol-5-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]butan-1-one?
4-hydroxy-2-phenyl-1-[3-[4-(2H-tetrazol-5-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]butan-1-one has a molecular weight of 415.46 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-phenyl-1-[3-[4-(2H-tetrazol-5-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]butan-1-one is sourced from PubChem (CID 11200836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).