4-[[3,5-bis[bis(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-phenylpyrazol-5-ol

C69H60N12O6 — CID 139229951

IUPAC4-[[3,5-bis[bis(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-phenylpyrazol-5-ol
SMILESCc1nn(-c2ccccc2)c(O)c1C(c1cc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)cc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)c1)c1c(C)nn(-c2ccccc2)c1O
InChIInChI=1S/C69H60N12O6/c1-40-55(64(82)76(70-40)49-25-13-7-14-26-49)61(56-41(2)71-77(65(56)83)50-27-15-8-16-28-50)46-37-47(62(57-42(3)72-78(66(57)84)51-29-17-9-18-30-51)58-43(4)73-79(67(58)85)52-31-19-10-20-32-52)39-48(38-46)63(59-44(5)74-80(68(59)86)53-33-21-11-22-34-53)60-45(6)75-81(69(60)87)54-35-23-12-24-36-54/h7-39,61-63,82-87H,1-6H3
InChIKeyDKXNZXOTGHWPQJ-UHFFFAOYSA-N
MW1153.32 g/mol
LogP12.43
Rot. Bonds15

About 4-[[3,5-bis[bis(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-phenylpyrazol-5-ol

4-[[3,5-bis[bis(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-phenylpyrazol-5-ol (PubChem CID 139229951) has the molecular formula C69H60N12O6 and a molecular weight of 1153.32 g/mol. Its IUPAC name is 4-[[3,5-bis[bis(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-phenylpyrazol-5-ol.

Molecular Properties

Compound Name4-[[3,5-bis[bis(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-phenylpyrazol-5-ol
PubChem CID139229951
Molecular FormulaC69H60N12O6
Molecular Weight1153.32 g/mol
Exact Mass1152.48
IUPAC Name4-[[3,5-bis[bis(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-phenylpyrazol-5-ol
SMILESCc1nn(-c2ccccc2)c(O)c1C(c1cc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)cc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)c1)c1c(C)nn(-c2ccccc2)c1O
InChIInChI=1S/C69H60N12O6/c1-40-55(64(82)76(70-40)49-25-13-7-14-26-49)61(56-41(2)71-77(65(56)83)50-27-15-8-16-28-50)46-37-47(62(57-42(3)72-78(66(57)84)51-29-17-9-18-30-51)58-43(4)73-79(67(58)85)52-31-19-10-20-32-52)39-48(38-46)63(59-44(5)74-80(68(59)86)53-33-21-11-22-34-53)60-45(6)75-81(69(60)87)54-35-23-12-24-36-54/h7-39,61-63,82-87H,1-6H3
InChIKeyDKXNZXOTGHWPQJ-UHFFFAOYSA-N
XLogP12.43
TPSA228.30 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001153.32
LogP ≤ 512.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_pyrazole_OH(14)', 'substructure': 'N/A'}

Analyze 4-[[3,5-bis[bis(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-phenylpyrazol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis[bis(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-phenylpyrazol-5-ol?
The IUPAC name of 4-[[3,5-bis[bis(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-phenylpyrazol-5-ol (CID 139229951) is 4-[[3,5-bis[bis(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-phenylpyrazol-5-ol.
What is the SMILES notation for 4-[[3,5-bis[bis(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-phenylpyrazol-5-ol?
The canonical SMILES for 4-[[3,5-bis[bis(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-phenylpyrazol-5-ol is Cc1nn(-c2ccccc2)c(O)c1C(c1cc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)cc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)c1)c1c(C)nn(-c2ccccc2)c1O.
What is the InChIKey of 4-[[3,5-bis[bis(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-phenylpyrazol-5-ol?
The InChIKey is DKXNZXOTGHWPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H60N12O6/c1-40-55(64(82)76(70-40)49-25-13-7-14-26-49)61(56-41(2)71-77(65(56)83)50-27-15-8-16-28-50)46-37-47(62(57-42(3)72-78(66(57)84)51-29-17-9-18-30-51)58-43(4)73-79(67(58)85)52-31-19-10-20-32-52)39-48(38-46)63(59-44(5)74-80(68(59)86)53-33-21-11-22-34-53)60-45(6)75-81(69(60)87)54-35-23-12-24-36-54/h7-39,61-63,82-87H,1-6H3.
What are the key properties of 4-[[3,5-bis[bis(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-phenylpyrazol-5-ol?
4-[[3,5-bis[bis(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-phenylpyrazol-5-ol has a molecular weight of 1153.32 g/mol, XLogP of 12.43, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis[bis(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-phenylpyrazol-5-ol is sourced from PubChem (CID 139229951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).