5-[3-(1,3-diphenylpyrazol-4-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid

C30H28N4O4 — CID 3132761

IUPAC5-[3-(1,3-diphenylpyrazol-4-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESCOc1ccc(C2=NN(C(=O)CCCC(=O)O)C(c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1
InChIInChI=1S/C30H28N4O4/c1-38-24-17-15-21(16-18-24)26-19-27(34(31-26)28(35)13-8-14-29(36)37)25-20-33(23-11-6-3-7-12-23)32-30(25)22-9-4-2-5-10-22/h2-7,9-12,15-18,20,27H,8,13-14,19H2,1H3,(H,36,37)
InChIKeyRRVDRGGMJTTZLJ-UHFFFAOYSA-N
MW508.58 g/mol
LogP5.48
Rot. Bonds9

About 5-[3-(1,3-diphenylpyrazol-4-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid

5-[3-(1,3-diphenylpyrazol-4-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (PubChem CID 3132761) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 5-[3-(1,3-diphenylpyrazol-4-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-(1,3-diphenylpyrazol-4-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
PubChem CID3132761
Molecular FormulaC30H28N4O4
Molecular Weight508.58 g/mol
Exact Mass508.21
IUPAC Name5-[3-(1,3-diphenylpyrazol-4-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESCOc1ccc(C2=NN(C(=O)CCCC(=O)O)C(c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1
InChIInChI=1S/C30H28N4O4/c1-38-24-17-15-21(16-18-24)26-19-27(34(31-26)28(35)13-8-14-29(36)37)25-20-33(23-11-6-3-7-12-23)32-30(25)22-9-4-2-5-10-22/h2-7,9-12,15-18,20,27H,8,13-14,19H2,1H3,(H,36,37)
InChIKeyRRVDRGGMJTTZLJ-UHFFFAOYSA-N
XLogP5.48
TPSA97.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,3-diphenylpyrazol-4-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[3-(1,3-diphenylpyrazol-4-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (CID 3132761) is 5-[3-(1,3-diphenylpyrazol-4-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-(1,3-diphenylpyrazol-4-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[3-(1,3-diphenylpyrazol-4-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is COc1ccc(C2=NN(C(=O)CCCC(=O)O)C(c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1.
What is the InChIKey of 5-[3-(1,3-diphenylpyrazol-4-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The InChIKey is RRVDRGGMJTTZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-38-24-17-15-21(16-18-24)26-19-27(34(31-26)28(35)13-8-14-29(36)37)25-20-33(23-11-6-3-7-12-23)32-30(25)22-9-4-2-5-10-22/h2-7,9-12,15-18,20,27H,8,13-14,19H2,1H3,(H,36,37).
What are the key properties of 5-[3-(1,3-diphenylpyrazol-4-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
5-[3-(1,3-diphenylpyrazol-4-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid has a molecular weight of 508.58 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,3-diphenylpyrazol-4-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 3132761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).