2-[(4-fluoro-3-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

C14H14FN3O3 — CID 115288039

IUPAC2-[(4-fluoro-3-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCc1cc(C(=O)NC(C(=O)O)c2cnn(C)c2)ccc1F
InChIInChI=1S/C14H14FN3O3/c1-8-5-9(3-4-11(8)15)13(19)17-12(14(20)21)10-6-16-18(2)7-10/h3-7,12H,1-2H3,(H,17,19)(H,20,21)
InChIKeyLIRKKWKMTSPBDA-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.42
Rot. Bonds4

About 2-[(4-fluoro-3-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[(4-fluoro-3-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115288039) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 2-[(4-fluoro-3-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[(4-fluoro-3-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115288039
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name2-[(4-fluoro-3-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCc1cc(C(=O)NC(C(=O)O)c2cnn(C)c2)ccc1F
InChIInChI=1S/C14H14FN3O3/c1-8-5-9(3-4-11(8)15)13(19)17-12(14(20)21)10-6-16-18(2)7-10/h3-7,12H,1-2H3,(H,17,19)(H,20,21)
InChIKeyLIRKKWKMTSPBDA-UHFFFAOYSA-N
XLogP1.42
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4-dimethylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115287952
2-[(2-fluoro-5-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288212
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-[(6-chloropyridine-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115287993
2-[[4-(aminomethyl)benzoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288689
2-(1-methylpyrazol-4-yl)-2-(thiophene-3-carbonylamino)acetic acid
CID 113279490
2-[(5-fluoropyridine-2-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 104638368
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-(4-carbamoyl-2-fluoroanilino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288458
2-[(3-bromo-2-fluorobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 107949414

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-3-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[(4-fluoro-3-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 115288039) is 2-[(4-fluoro-3-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[(4-fluoro-3-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[(4-fluoro-3-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is Cc1cc(C(=O)NC(C(=O)O)c2cnn(C)c2)ccc1F.
What is the InChIKey of 2-[(4-fluoro-3-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is LIRKKWKMTSPBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-8-5-9(3-4-11(8)15)13(19)17-12(14(20)21)10-6-16-18(2)7-10/h3-7,12H,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[(4-fluoro-3-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[(4-fluoro-3-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 291.28 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-3-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115288039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).