3-[5-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid

C34H28N4O5 — CID 146510925

IUPAC3-[5-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid
SMILESCOc1ccc(C2=NN(C(=O)c3cccc(C(=O)O)c3)C(c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C34H28N4O5/c1-42-27-15-11-22(12-16-27)30-20-31(38(35-30)33(39)24-7-6-8-25(19-24)34(40)41)29-21-37(26-9-4-3-5-10-26)36-32(29)23-13-17-28(43-2)18-14-23/h3-19,21,31H,20H2,1-2H3,(H,40,41)
InChIKeyHMWIPWBSRBUPHW-UHFFFAOYSA-N
MW572.62 g/mol
LogP6.25
Rot. Bonds8

About 3-[5-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid

3-[5-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid (PubChem CID 146510925) has the molecular formula C34H28N4O5 and a molecular weight of 572.62 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid
PubChem CID146510925
Molecular FormulaC34H28N4O5
Molecular Weight572.62 g/mol
Exact Mass572.21
IUPAC Name3-[5-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid
SMILESCOc1ccc(C2=NN(C(=O)c3cccc(C(=O)O)c3)C(c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C34H28N4O5/c1-42-27-15-11-22(12-16-27)30-20-31(38(35-30)33(39)24-7-6-8-25(19-24)34(40)41)29-21-37(26-9-4-3-5-10-26)36-32(29)23-13-17-28(43-2)18-14-23/h3-19,21,31H,20H2,1-2H3,(H,40,41)
InChIKeyHMWIPWBSRBUPHW-UHFFFAOYSA-N
XLogP6.25
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3S)-5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid
CID 175667401
methyl 3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate
CID 146510942
[3-(1,3-diphenylpyrazol-4-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(4-methoxyphenyl)methanone
CID 155811304
1-[(3S)-5-(3-hydroxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 40804336
1-[(3R)-5-(3-hydroxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 40804337
methyl 3-[5-(4-methoxyphenyl)-3-[1-phenyl-3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]pyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate
CID 156688417
1-[5-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 71600723
[(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 57392485
3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzoic acid
CID 158065196
(4-bromophenyl)-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 7155110
[(3R)-5-(4-bromophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 57394186
3-(4-methoxyphenyl)-4-[(3S)-2-methylsulfonyl-5-phenyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 40920525

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid?
The IUPAC name of 3-[5-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid (CID 146510925) is 3-[5-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid?
The canonical SMILES for 3-[5-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid is COc1ccc(C2=NN(C(=O)c3cccc(C(=O)O)c3)C(c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid?
The InChIKey is HMWIPWBSRBUPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O5/c1-42-27-15-11-22(12-16-27)30-20-31(38(35-30)33(39)24-7-6-8-25(19-24)34(40)41)29-21-37(26-9-4-3-5-10-26)36-32(29)23-13-17-28(43-2)18-14-23/h3-19,21,31H,20H2,1-2H3,(H,40,41).
What are the key properties of 3-[5-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid?
3-[5-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid has a molecular weight of 572.62 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid is sourced from PubChem (CID 146510925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).