3-[4-[[5-[3-(cycloprop-2-en-1-ylmethylcarbamoyl)-4-methylphenyl]thiophen-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid

C28H25N3O4S — CID 163897628

IUPAC3-[4-[[5-[3-(cycloprop-2-en-1-ylmethylcarbamoyl)-4-methylphenyl]thiophen-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)C1Cc1ccc(-c2ccc(C)c(C(=O)NCC3C=C3)c2)s1
InChIInChI=1S/C28H25N3O4S/c1-16-6-9-19(13-23(16)26(32)29-15-18-7-8-18)25-11-10-22(36-25)14-24-17(2)30-31(27(24)33)21-5-3-4-20(12-21)28(34)35/h3-13,18,24H,14-15H2,1-2H3,(H,29,32)(H,34,35)
InChIKeyQHAVLOLUMQMFRT-UHFFFAOYSA-N
MW499.59 g/mol
LogP4.92
Rot. Bonds8

About 3-[4-[[5-[3-(cycloprop-2-en-1-ylmethylcarbamoyl)-4-methylphenyl]thiophen-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid

3-[4-[[5-[3-(cycloprop-2-en-1-ylmethylcarbamoyl)-4-methylphenyl]thiophen-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid (PubChem CID 163897628) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is 3-[4-[[5-[3-(cycloprop-2-en-1-ylmethylcarbamoyl)-4-methylphenyl]thiophen-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[5-[3-(cycloprop-2-en-1-ylmethylcarbamoyl)-4-methylphenyl]thiophen-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid
PubChem CID163897628
Molecular FormulaC28H25N3O4S
Molecular Weight499.59 g/mol
Exact Mass499.16
IUPAC Name3-[4-[[5-[3-(cycloprop-2-en-1-ylmethylcarbamoyl)-4-methylphenyl]thiophen-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)C1Cc1ccc(-c2ccc(C)c(C(=O)NCC3C=C3)c2)s1
InChIInChI=1S/C28H25N3O4S/c1-16-6-9-19(13-23(16)26(32)29-15-18-7-8-18)25-11-10-22(36-25)14-24-17(2)30-31(27(24)33)21-5-3-4-20(12-21)28(34)35/h3-13,18,24H,14-15H2,1-2H3,(H,29,32)(H,34,35)
InChIKeyQHAVLOLUMQMFRT-UHFFFAOYSA-N
XLogP4.92
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-[3-(cycloprop-2-en-1-ylmethylcarbamoyl)-4-methylphenyl]thiophen-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-[[5-[3-(cycloprop-2-en-1-ylmethylcarbamoyl)-4-methylphenyl]thiophen-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid (CID 163897628) is 3-[4-[[5-[3-(cycloprop-2-en-1-ylmethylcarbamoyl)-4-methylphenyl]thiophen-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[[5-[3-(cycloprop-2-en-1-ylmethylcarbamoyl)-4-methylphenyl]thiophen-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[[5-[3-(cycloprop-2-en-1-ylmethylcarbamoyl)-4-methylphenyl]thiophen-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid is CC1=NN(c2cccc(C(=O)O)c2)C(=O)C1Cc1ccc(-c2ccc(C)c(C(=O)NCC3C=C3)c2)s1.
What is the InChIKey of 3-[4-[[5-[3-(cycloprop-2-en-1-ylmethylcarbamoyl)-4-methylphenyl]thiophen-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid?
The InChIKey is QHAVLOLUMQMFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-16-6-9-19(13-23(16)26(32)29-15-18-7-8-18)25-11-10-22(36-25)14-24-17(2)30-31(27(24)33)21-5-3-4-20(12-21)28(34)35/h3-13,18,24H,14-15H2,1-2H3,(H,29,32)(H,34,35).
What are the key properties of 3-[4-[[5-[3-(cycloprop-2-en-1-ylmethylcarbamoyl)-4-methylphenyl]thiophen-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid?
3-[4-[[5-[3-(cycloprop-2-en-1-ylmethylcarbamoyl)-4-methylphenyl]thiophen-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid has a molecular weight of 499.59 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-[3-(cycloprop-2-en-1-ylmethylcarbamoyl)-4-methylphenyl]thiophen-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 163897628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).