1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one

C46H46N8O4 — CID 3366535

IUPAC1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one
SMILESCc1c(C(c2c(C)n(C)n(-c3ccccc3)c2=O)C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C46H46N8O4/c1-29-37(43(55)51(47(29)5)33-21-13-9-14-22-33)41(38-30(2)48(6)52(44(38)56)34-23-15-10-16-24-34)42(39-31(3)49(7)53(45(39)57)35-25-17-11-18-26-35)40-32(4)50(8)54(46(40)58)36-27-19-12-20-28-36/h9-28,41-42H,1-8H3
InChIKeyQFQCUEWAUPBXRY-UHFFFAOYSA-N
MW774.93 g/mol
LogP5.84
Rot. Bonds9

About 1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one

1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one (PubChem CID 3366535) has the molecular formula C46H46N8O4 and a molecular weight of 774.93 g/mol. Its IUPAC name is 1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one
PubChem CID3366535
Molecular FormulaC46H46N8O4
Molecular Weight774.93 g/mol
Exact Mass774.36
IUPAC Name1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one
SMILESCc1c(C(c2c(C)n(C)n(-c3ccccc3)c2=O)C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C46H46N8O4/c1-29-37(43(55)51(47(29)5)33-21-13-9-14-22-33)41(38-30(2)48(6)52(44(38)56)34-23-15-10-16-24-34)42(39-31(3)49(7)53(45(39)57)35-25-17-11-18-26-35)40-32(4)50(8)54(46(40)58)36-27-19-12-20-28-36/h9-28,41-42H,1-8H3
InChIKeyQFQCUEWAUPBXRY-UHFFFAOYSA-N
XLogP5.84
TPSA107.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.93
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-phenylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride
CID 90486595
1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one
CID 4227069
4-[(3-chlorophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2841663
CID 175754430
CID 175754430
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-1-propan-2-ylthiourea
CID 23876878
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
4-[(E)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 46778999
sodium;[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one
CID 23695962
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3106661
2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide
CID 3047143
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methoxy-5-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4107875
1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one
CID 174506740

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one?
The IUPAC name of 1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one (CID 3366535) is 1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one is Cc1c(C(c2c(C)n(C)n(-c3ccccc3)c2=O)C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one?
The InChIKey is QFQCUEWAUPBXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N8O4/c1-29-37(43(55)51(47(29)5)33-21-13-9-14-22-33)41(38-30(2)48(6)52(44(38)56)34-23-15-10-16-24-34)42(39-31(3)49(7)53(45(39)57)35-25-17-11-18-26-35)40-32(4)50(8)54(46(40)58)36-27-19-12-20-28-36/h9-28,41-42H,1-8H3.
What are the key properties of 1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one?
1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one has a molecular weight of 774.93 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one is sourced from PubChem (CID 3366535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).