2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

C25H25N3O4 — CID 86766358

IUPAC2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4o3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C25H25N3O4/c1-3-20-19(14-24(29)30)21(4-2)28(27-20)15-16-9-11-18(12-10-16)26-25(31)23-13-17-7-5-6-8-22(17)32-23/h5-13H,3-4,14-15H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyUBDHYVSMQSRJBB-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.68
Rot. Bonds8

About 2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 86766358) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID86766358
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4o3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C25H25N3O4/c1-3-20-19(14-24(29)30)21(4-2)28(27-20)15-16-9-11-18(12-10-16)26-25(31)23-13-17-7-5-6-8-22(17)32-23/h5-13H,3-4,14-15H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyUBDHYVSMQSRJBB-UHFFFAOYSA-N
XLogP4.68
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Furan-2-carboxamide deriv., 7
CID 44236894
5-[(3,5-Dimethyl-1H-pyrazol-1-YL)methyl]-N-[(4-methylphenyl)methyl]furan-2-carboxamide
CID 20876955
5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(3-ethylphenyl)-2-furamide
CID 1224519
3-({5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furoyl}amino)-4-methylbenzoic acid
CID 4695206
(1-{4-[(5-Fluoro-3-methylbenzofuran-2-carbonyl)amino]benzyl}-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 59054498
2-[1-[[4-(1-Benzofuran-2-carbonylamino)-2-chlorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 59054506
2-[1-[[4-[(5-Methoxy-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 59054507
(1-{2-Fluoro-4-[(5-fluoro-3-methylbenzofuran-2-carbonyl)amino]benzyl}-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 59054523
2-[1-[[4-[(5-Chloro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 86766348
2-[1-[[4-[(5-Chloro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 86766353
2-[1-[[4-[(3-Ethyl-7-fluoro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 86766363
2-[1-[[4-[(3-Ethyl-5,7-difluoro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 86766364

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 86766358) is 2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4o3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is UBDHYVSMQSRJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-3-20-19(14-24(29)30)21(4-2)28(27-20)15-16-9-11-18(12-10-16)26-25(31)23-13-17-7-5-6-8-22(17)32-23/h5-13H,3-4,14-15H2,1-2H3,(H,26,31)(H,29,30).
What are the key properties of 2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 431.49 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 86766358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).