3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-pyridin-3-ylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid

C33H27N5O3 — CID 161094455

IUPAC3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-pyridin-3-ylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid
SMILESCc1ccc(C2=NN(C(=O)c3cccc(C(=O)O)c3)C(c3cn(-c4cccnc4)nc3-c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C33H27N5O3/c1-21-8-12-23(13-9-21)29-18-30(38(35-29)32(39)25-5-3-6-26(17-25)33(40)41)28-20-37(27-7-4-16-34-19-27)36-31(28)24-14-10-22(2)11-15-24/h3-17,19-20,30H,18H2,1-2H3,(H,40,41)
InChIKeyUHPKXBRPUVESCY-UHFFFAOYSA-N
MW541.61 g/mol
LogP6.24
Rot. Bonds6

About 3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-pyridin-3-ylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid

3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-pyridin-3-ylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid (PubChem CID 161094455) has the molecular formula C33H27N5O3 and a molecular weight of 541.61 g/mol. Its IUPAC name is 3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-pyridin-3-ylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-pyridin-3-ylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid
PubChem CID161094455
Molecular FormulaC33H27N5O3
Molecular Weight541.61 g/mol
Exact Mass541.21
IUPAC Name3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-pyridin-3-ylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid
SMILESCc1ccc(C2=NN(C(=O)c3cccc(C(=O)O)c3)C(c3cn(-c4cccnc4)nc3-c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C33H27N5O3/c1-21-8-12-23(13-9-21)29-18-30(38(35-29)32(39)25-5-3-6-26(17-25)33(40)41)28-20-37(27-7-4-16-34-19-27)36-31(28)24-14-10-22(2)11-15-24/h3-17,19-20,30H,18H2,1-2H3,(H,40,41)
InChIKeyUHPKXBRPUVESCY-UHFFFAOYSA-N
XLogP6.24
TPSA100.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.61
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

LY-2955303
CID 71552369
3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(pyrazolo[1,5-a]pyridine-2-carbonyl)amino]methyl]benzoic acid
CID 68287843
3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(pyrazolo[1,5-a]pyridine-2-carbonyl)amino]methyl]benzoic acid
CID 68287853
3-[[[(1R)-1-(2,4-difluorophenyl)propyl]-(pyrazolo[1,5-a]pyridine-2-carbonyl)amino]methyl]benzoic acid
CID 68288297
4-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305819
1-[3-[3-(2-Propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylic acid
CID 126754761
4-[1-[2-[3-(1-Methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoic acid
CID 168283145
2-fluoro-N-(5-(2-hydroxypropan-2-yl)-6''-phenyl-[2,3''-bipyridin]-5''-yl)-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393551
2-[4-[[5-(1-Phenylpropylcarbamoyl)-2-propylpyrazolo[1,5-a]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 76325126
2-Cyclopentyl-4-(5-phenylpyrazolo[1,5-a]pyridin-3-yl)benzoic acid
CID 164617874
4-[1-[2-[3-(1-Methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]benzoic acid
CID 168273196
3-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 117679755

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-pyridin-3-ylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid?
The IUPAC name of 3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-pyridin-3-ylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid (CID 161094455) is 3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-pyridin-3-ylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid.
What is the SMILES notation for 3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-pyridin-3-ylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid?
The canonical SMILES for 3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-pyridin-3-ylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid is Cc1ccc(C2=NN(C(=O)c3cccc(C(=O)O)c3)C(c3cn(-c4cccnc4)nc3-c3ccc(C)cc3)C2)cc1.
What is the InChIKey of 3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-pyridin-3-ylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid?
The InChIKey is UHPKXBRPUVESCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O3/c1-21-8-12-23(13-9-21)29-18-30(38(35-29)32(39)25-5-3-6-26(17-25)33(40)41)28-20-37(27-7-4-16-34-19-27)36-31(28)24-14-10-22(2)11-15-24/h3-17,19-20,30H,18H2,1-2H3,(H,40,41).
What are the key properties of 3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-pyridin-3-ylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid?
3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-pyridin-3-ylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid has a molecular weight of 541.61 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-pyridin-3-ylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid is sourced from PubChem (CID 161094455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).