3-[4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid

C30H24ClN3O5 — CID 158620314

IUPAC3-[4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)C1Cc1ccc(-c2ccc(Cl)c(C(=O)Nc3cccc(C)c3)c2)o1
InChIInChI=1S/C30H24ClN3O5/c1-17-5-3-7-21(13-17)32-28(35)25-15-19(9-11-26(25)31)27-12-10-23(39-27)16-24-18(2)33-34(29(24)36)22-8-4-6-20(14-22)30(37)38/h3-15,24H,16H2,1-2H3,(H,32,35)(H,37,38)
InChIKeyUMNQSZWWITUQIG-UHFFFAOYSA-N
MW541.99 g/mol
LogP6.44
Rot. Bonds7

About 3-[4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid

3-[4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid (PubChem CID 158620314) has the molecular formula C30H24ClN3O5 and a molecular weight of 541.99 g/mol. Its IUPAC name is 3-[4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid
PubChem CID158620314
Molecular FormulaC30H24ClN3O5
Molecular Weight541.99 g/mol
Exact Mass541.14
IUPAC Name3-[4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)C1Cc1ccc(-c2ccc(Cl)c(C(=O)Nc3cccc(C)c3)c2)o1
InChIInChI=1S/C30H24ClN3O5/c1-17-5-3-7-21(13-17)32-28(35)25-15-19(9-11-26(25)31)27-12-10-23(39-27)16-24-18(2)33-34(29(24)36)22-8-4-6-20(14-22)30(37)38/h3-15,24H,16H2,1-2H3,(H,32,35)(H,37,38)
InChIKeyUMNQSZWWITUQIG-UHFFFAOYSA-N
XLogP6.44
TPSA112.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.99
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]thiophen-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid
CID 157367752
3-[3-methyl-4-[[5-[(3-methylphenyl)carbamoyl]furan-2-yl]methyl]-5-oxo-4H-pyrazol-1-yl]benzoic acid
CID 164991415
methane;3-[4-[[5-[(3-methoxyphenyl)carbamoyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid
CID 165069012
2-chloro-5-[5-[[3-methyl-5-oxo-1-(4-sulfamoylphenyl)-4H-pyrazol-4-yl]methyl]furan-2-yl]-N-(3-methylphenyl)benzamide;2-chloro-5-[5-[(Z)-[3-methyl-5-oxo-1-[3-(1H-tetrazol-5-yl)phenyl]pyrazol-4-ylidene]methyl]furan-2-yl]-N-(3-methylphenyl)benzamide;2-chloro-5-[5-[[3-methyl-5-oxo-1-[3-(2H-tetrazol-5-yl)phenyl]-4H-pyrazol-4-yl]methyl]furan-2-yl]-N-(3-methylphenyl)benzamide
CID 161309513
4-[(4Z)-4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 158380041
5-methyl-2-phenyl-4-[(5-phenylfuran-2-yl)methyl]-4H-pyrazol-3-one
CID 118375962
ethyl 3-[4-[[5-[4-chloro-3-[(3-methoxyphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 154597234
3-[4-[[5-[4-chloro-3-(cyclopropylmethylcarbamoyl)phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 150811233
3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]amino]benzoic acid
CID 28670400
2-chloro-N-(cyclopropylmethyl)-5-[5-[(Z)-[1-[3-(3-cyclopropylpropanoyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzamide
CID 158322364
3-[(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1015879
methyl 2-[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
CID 61381079

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid (CID 158620314) is 3-[4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-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(Cl)c(C(=O)Nc3cccc(C)c3)c2)o1.
What is the InChIKey of 3-[4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid?
The InChIKey is UMNQSZWWITUQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN3O5/c1-17-5-3-7-21(13-17)32-28(35)25-15-19(9-11-26(25)31)27-12-10-23(39-27)16-24-18(2)33-34(29(24)36)22-8-4-6-20(14-22)30(37)38/h3-15,24H,16H2,1-2H3,(H,32,35)(H,37,38).
What are the key properties of 3-[4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid?
3-[4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid has a molecular weight of 541.99 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 158620314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).