2-[(3,4-dimethylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

C15H17N3O3 — CID 115287952

IUPAC2-[(3,4-dimethylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCc1ccc(C(=O)NC(C(=O)O)c2cnn(C)c2)cc1C
InChIInChI=1S/C15H17N3O3/c1-9-4-5-11(6-10(9)2)14(19)17-13(15(20)21)12-7-16-18(3)8-12/h4-8,13H,1-3H3,(H,17,19)(H,20,21)
InChIKeyWKGMUUIDHWRXPI-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.59
Rot. Bonds4

About 2-[(3,4-dimethylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[(3,4-dimethylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115287952) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[(3,4-dimethylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[(3,4-dimethylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115287952
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[(3,4-dimethylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCc1ccc(C(=O)NC(C(=O)O)c2cnn(C)c2)cc1C
InChIInChI=1S/C15H17N3O3/c1-9-4-5-11(6-10(9)2)14(19)17-13(15(20)21)12-7-16-18(3)8-12/h4-8,13H,1-3H3,(H,17,19)(H,20,21)
InChIKeyWKGMUUIDHWRXPI-UHFFFAOYSA-N
XLogP1.59
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluoro-3-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288039
2-[(4-hydroxybenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288199
2-[(4-hydroxy-2-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 107670892
2-[[4-(aminomethyl)benzoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288689
2-[(6-chloropyridine-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115287993
2-(1-methylpyrazol-4-yl)-2-(thiophene-3-carbonylamino)acetic acid
CID 113279490
2-[(2,6-dimethylpyridine-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288203
2-[(2-hydroxy-5-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288214
2-[(2-fluoro-5-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288212
2-[(2,4-dibromobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 107938256
2-[(2-iodobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115287967
2-[(5-fluoropyridine-2-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 104638368

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[(3,4-dimethylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 115287952) is 2-[(3,4-dimethylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[(3,4-dimethylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[(3,4-dimethylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is Cc1ccc(C(=O)NC(C(=O)O)c2cnn(C)c2)cc1C.
What is the InChIKey of 2-[(3,4-dimethylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is WKGMUUIDHWRXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-9-4-5-11(6-10(9)2)14(19)17-13(15(20)21)12-7-16-18(3)8-12/h4-8,13H,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 2-[(3,4-dimethylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[(3,4-dimethylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 287.32 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115287952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).