2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-methylamino]-2-methylpropanoic acid

C18H23N3O3 — CID 119200513

IUPAC2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-methylamino]-2-methylpropanoic acid
SMILESCc1cc(C)n(Cc2ccc(C(=O)N(C)C(C)(C)C(=O)O)cc2)n1
InChIInChI=1S/C18H23N3O3/c1-12-10-13(2)21(19-12)11-14-6-8-15(9-7-14)16(22)20(5)18(3,4)17(23)24/h6-10H,11H2,1-5H3,(H,23,24)
InChIKeyVWZNRYCKRAUUHJ-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.48
Rot. Bonds5

About 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-methylamino]-2-methylpropanoic acid

2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-methylamino]-2-methylpropanoic acid (PubChem CID 119200513) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-methylamino]-2-methylpropanoic acid
PubChem CID119200513
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-methylamino]-2-methylpropanoic acid
SMILESCc1cc(C)n(Cc2ccc(C(=O)N(C)C(C)(C)C(=O)O)cc2)n1
InChIInChI=1S/C18H23N3O3/c1-12-10-13(2)21(19-12)11-14-6-8-15(9-7-14)16(22)20(5)18(3,4)17(23)24/h6-10H,11H2,1-5H3,(H,23,24)
InChIKeyVWZNRYCKRAUUHJ-UHFFFAOYSA-N
XLogP2.48
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-aminopropan-2-yl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide;hydrochloride
CID 119581708
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-hydroxy-2,2-dimethylpentyl)benzamide
CID 111480687
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 110000615
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 49024423
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19449970
N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide
CID 56902329
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 49015971
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]benzamide
CID 95228851
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 49013956
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 19296883
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methylsulfonylphenyl)-N-propan-2-ylbenzamide
CID 56501163
(E)-3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375502

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-methylamino]-2-methylpropanoic acid (CID 119200513) is 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-methylamino]-2-methylpropanoic acid is Cc1cc(C)n(Cc2ccc(C(=O)N(C)C(C)(C)C(=O)O)cc2)n1.
What is the InChIKey of 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is VWZNRYCKRAUUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-12-10-13(2)21(19-12)11-14-6-8-15(9-7-14)16(22)20(5)18(3,4)17(23)24/h6-10H,11H2,1-5H3,(H,23,24).
What are the key properties of 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-methylamino]-2-methylpropanoic acid?
2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119200513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).