2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid

C18H22FN3O3 — CID 119188115

IUPAC2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid
SMILESCc1cc(C)n(-c2ccc(C(=O)NC(CC(C)C)C(=O)O)cc2F)n1
InChIInChI=1S/C18H22FN3O3/c1-10(2)7-15(18(24)25)20-17(23)13-5-6-16(14(19)9-13)22-12(4)8-11(3)21-22/h5-6,8-10,15H,7H2,1-4H3,(H,20,23)(H,24,25)
InChIKeyQQXWPMKPJPGKJQ-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.86
Rot. Bonds6

About 2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid

2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid (PubChem CID 119188115) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid
PubChem CID119188115
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid
SMILESCc1cc(C)n(-c2ccc(C(=O)NC(CC(C)C)C(=O)O)cc2F)n1
InChIInChI=1S/C18H22FN3O3/c1-10(2)7-15(18(24)25)20-17(23)13-5-6-16(14(19)9-13)22-12(4)8-11(3)21-22/h5-6,8-10,15H,7H2,1-4H3,(H,20,23)(H,24,25)
InChIKeyQQXWPMKPJPGKJQ-UHFFFAOYSA-N
XLogP2.86
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]acetic acid
CID 119213295
4-(3,5-dimethylpyrazol-1-yl)-3-fluoro-N-[(3R)-1-hydroxy-4-methylpentan-3-yl]benzamide
CID 96540104
(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid
CID 42256010
N-(3-aminobutyl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide
CID 119499692
(2S)-2-[[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119360996
3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249379
N-(1-amino-2,4-dimethylpentan-2-yl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide;hydrochloride
CID 119600348
N-(2-amino-2-methylpropyl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide
CID 119630697
(2R)-4-methyl-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid
CID 119364166
(2S)-2-amino-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-methylpentanamide
CID 119731557
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
4-(3,5-dimethylpyrazol-1-yl)-N-[[3-(ethylcarbamoyl)phenyl]methyl]-3-fluorobenzamide
CID 99122333

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid (CID 119188115) is 2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid is Cc1cc(C)n(-c2ccc(C(=O)NC(CC(C)C)C(=O)O)cc2F)n1.
What is the InChIKey of 2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid?
The InChIKey is QQXWPMKPJPGKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-10(2)7-15(18(24)25)20-17(23)13-5-6-16(14(19)9-13)22-12(4)8-11(3)21-22/h5-6,8-10,15H,7H2,1-4H3,(H,20,23)(H,24,25).
What are the key properties of 2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid?
2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid has a molecular weight of 347.39 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119188115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).