2-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]benzoic acid

C28H24N4O4 — CID 3656976

IUPAC2-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]benzoic acid
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccccc1C(=O)O)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C28H24N4O4/c1-17-23(26(33)31(29-17)19-11-5-3-6-12-19)25(21-15-9-10-16-22(21)28(35)36)24-18(2)30-32(27(24)34)20-13-7-4-8-14-20/h3-16,25,29-30H,1-2H3,(H,35,36)
InChIKeyUHIJYWDECJWNMU-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.14
Rot. Bonds6

About 2-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]benzoic acid

2-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]benzoic acid (PubChem CID 3656976) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]benzoic acid
PubChem CID3656976
Molecular FormulaC28H24N4O4
Molecular Weight480.52 g/mol
Exact Mass480.18
IUPAC Name2-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]benzoic acid
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccccc1C(=O)O)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C28H24N4O4/c1-17-23(26(33)31(29-17)19-11-5-3-6-12-19)25(21-15-9-10-16-22(21)28(35)36)24-18(2)30-32(27(24)34)20-13-7-4-8-14-20/h3-16,25,29-30H,1-2H3,(H,35,36)
InChIKeyUHIJYWDECJWNMU-UHFFFAOYSA-N
XLogP4.14
TPSA112.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 21215015
4-[[2-(diethylamino)phenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3835186
2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 19580185
5-methyl-4-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 147475036
4-[[6-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-pyridinyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139229959
5-methyl-4-[2-methyl-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propyl]-2-phenyl-1H-pyrazol-3-one
CID 11475141
4-[(5-chloro-2-hydroxy-3-iodophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50883477
5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one
CID 57384994
4-[(3-iodophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50884104
4-[(5-bromo-2-propan-2-yloxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 91962670
4-[(3-bromo-2-hydroxy-5-nitrophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50883943
4-[[4-(diethoxymethyl)phenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139229969

Frequently Asked Questions

What is the IUPAC name of 2-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]benzoic acid?
The IUPAC name of 2-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]benzoic acid (CID 3656976) is 2-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]benzoic acid?
The canonical SMILES for 2-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]benzoic acid is Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccccc1C(=O)O)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 2-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]benzoic acid?
The InChIKey is UHIJYWDECJWNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-17-23(26(33)31(29-17)19-11-5-3-6-12-19)25(21-15-9-10-16-22(21)28(35)36)24-18(2)30-32(27(24)34)20-13-7-4-8-14-20/h3-16,25,29-30H,1-2H3,(H,35,36).
What are the key properties of 2-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]benzoic acid?
2-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]benzoic acid has a molecular weight of 480.52 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]benzoic acid is sourced from PubChem (CID 3656976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).