2-[4-[methyl-(3-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]phenoxy]acetic acid

C17H21N3O4 — CID 136551503

IUPAC2-[4-[methyl-(3-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]phenoxy]acetic acid
SMILESCc1nn(C(C)C)cc1C(=O)N(C)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C17H21N3O4/c1-11(2)20-9-15(12(3)18-20)17(23)19(4)13-5-7-14(8-6-13)24-10-16(21)22/h5-9,11H,10H2,1-4H3,(H,21,22)
InChIKeyQTIPIBJEFLQKKZ-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.51
Rot. Bonds6

About 2-[4-[methyl-(3-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]phenoxy]acetic acid

2-[4-[methyl-(3-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]phenoxy]acetic acid (PubChem CID 136551503) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[4-[methyl-(3-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[methyl-(3-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]phenoxy]acetic acid
PubChem CID136551503
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-[4-[methyl-(3-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]phenoxy]acetic acid
SMILESCc1nn(C(C)C)cc1C(=O)N(C)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C17H21N3O4/c1-11(2)20-9-15(12(3)18-20)17(23)19(4)13-5-7-14(8-6-13)24-10-16(21)22/h5-9,11H,10H2,1-4H3,(H,21,22)
InChIKeyQTIPIBJEFLQKKZ-UHFFFAOYSA-N
XLogP2.51
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[cyclobutyl-(3-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]acetic acid
CID 154740857
2-[4-[methyl(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl)amino]phenoxy]acetic acid
CID 138038160
3-[cyclopropyl-(3-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]-2-methylpropanoic acid
CID 136551490
N-(4-carbamothioylphenyl)-N,1,3-trimethylpyrazole-4-carboxamide
CID 102801557
2-[4-[benzoyl(methyl)amino]phenoxy]acetate
CID 2360632
(2R)-2-[4-(carboxymethoxy)phenoxy]propanoic acid
CID 139082726
2-[1-(2-methylpropyl)pyrazol-4-yl]oxyacetic acid
CID 156587215
N-methyl-1-phenyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 84593484
N-(4-methoxyphenyl)-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]prop-2-enamide
CID 166415354
2-[4-[[(2,6-dimethyl-3-pyridinyl)methyl-methylamino]methyl]phenoxy]acetic acid
CID 138004182
N,3,5-trimethyl-1-propyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide
CID 84587409
bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418

Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl-(3-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]phenoxy]acetic acid?
The IUPAC name of 2-[4-[methyl-(3-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]phenoxy]acetic acid (CID 136551503) is 2-[4-[methyl-(3-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[methyl-(3-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[methyl-(3-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]phenoxy]acetic acid is Cc1nn(C(C)C)cc1C(=O)N(C)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[methyl-(3-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]phenoxy]acetic acid?
The InChIKey is QTIPIBJEFLQKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-11(2)20-9-15(12(3)18-20)17(23)19(4)13-5-7-14(8-6-13)24-10-16(21)22/h5-9,11H,10H2,1-4H3,(H,21,22).
What are the key properties of 2-[4-[methyl-(3-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]phenoxy]acetic acid?
2-[4-[methyl-(3-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]phenoxy]acetic acid has a molecular weight of 331.37 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl-(3-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]phenoxy]acetic acid is sourced from PubChem (CID 136551503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).