2-methyl-2-[4-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid

C19H21N3O4 — CID 120696974

IUPAC2-methyl-2-[4-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid
SMILESCc1ccc(C)c2c(C)c(C(=O)Nc3cnn(C(C)(C)C(=O)O)c3)oc12
InChIInChI=1S/C19H21N3O4/c1-10-6-7-11(2)15-14(10)12(3)16(26-15)17(23)21-13-8-20-22(9-13)19(4,5)18(24)25/h6-9H,1-5H3,(H,21,23)(H,24,25)
InChIKeyDHJNJACXPIASJE-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.63
Rot. Bonds4

About 2-methyl-2-[4-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid

2-methyl-2-[4-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid (PubChem CID 120696974) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-methyl-2-[4-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid
PubChem CID120696974
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name2-methyl-2-[4-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid
SMILESCc1ccc(C)c2c(C)c(C(=O)Nc3cnn(C(C)(C)C(=O)O)c3)oc12
InChIInChI=1S/C19H21N3O4/c1-10-6-7-11(2)15-14(10)12(3)16(26-15)17(23)21-13-8-20-22(9-13)19(4,5)18(24)25/h6-9H,1-5H3,(H,21,23)(H,24,25)
InChIKeyDHJNJACXPIASJE-UHFFFAOYSA-N
XLogP3.63
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-[4-[(5-methylsulfonylfuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid
CID 120696515
2-methyl-2-[4-[(4-methylbenzoyl)amino]pyrazol-1-yl]propanoic acid
CID 120696431
2-[4-[(4-tert-butylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696583
2-methyl-2-[4-[[5-(methylsulfamoyl)furan-2-carbonyl]amino]pyrazol-1-yl]propanoic acid
CID 120696360
N-(2,5-dimethylpyrazol-3-yl)-3,4,7-trimethyl-1-benzofuran-2-carboxamide
CID 60578628
2-methyl-2-[4-(thiophene-3-carbonylamino)pyrazol-1-yl]propanoic acid
CID 120696625
2-[4-[(3-fluoro-5-methylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696220
2-[4-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697747
3,4,7-trimethyl-N-(3-methyl-2-pyridinyl)-1-benzofuran-2-carboxamide
CID 60578796
2-methyl-2-[4-[[2-methyl-2-(4-methylphenyl)propanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696541
2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid
CID 120697282
2-[4-[[4-(diethylcarbamoyl)benzoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696513

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid (CID 120696974) is 2-methyl-2-[4-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid is Cc1ccc(C)c2c(C)c(C(=O)Nc3cnn(C(C)(C)C(=O)O)c3)oc12.
What is the InChIKey of 2-methyl-2-[4-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid?
The InChIKey is DHJNJACXPIASJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-10-6-7-11(2)15-14(10)12(3)16(26-15)17(23)21-13-8-20-22(9-13)19(4,5)18(24)25/h6-9H,1-5H3,(H,21,23)(H,24,25).
What are the key properties of 2-methyl-2-[4-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid?
2-methyl-2-[4-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid has a molecular weight of 355.39 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 120696974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).