2-(4-chloro-3-fluorophenyl)-2-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]acetic acid

C18H21ClFN3O3 — CID 120533542

IUPAC2-(4-chloro-3-fluorophenyl)-2-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]acetic acid
SMILESCCC(CC)n1nc(C(=O)NC(C(=O)O)c2ccc(Cl)c(F)c2)cc1C
InChIInChI=1S/C18H21ClFN3O3/c1-4-12(5-2)23-10(3)8-15(22-23)17(24)21-16(18(25)26)11-6-7-13(19)14(20)9-11/h6-9,12,16H,4-5H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyYYNXXMUJURSIGI-UHFFFAOYSA-N
MW381.84 g/mol
LogP3.90
Rot. Bonds7

About 2-(4-chloro-3-fluorophenyl)-2-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]acetic acid

2-(4-chloro-3-fluorophenyl)-2-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]acetic acid (PubChem CID 120533542) has the molecular formula C18H21ClFN3O3 and a molecular weight of 381.84 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-2-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-2-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]acetic acid
PubChem CID120533542
Molecular FormulaC18H21ClFN3O3
Molecular Weight381.84 g/mol
Exact Mass381.13
IUPAC Name2-(4-chloro-3-fluorophenyl)-2-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]acetic acid
SMILESCCC(CC)n1nc(C(=O)NC(C(=O)O)c2ccc(Cl)c(F)c2)cc1C
InChIInChI=1S/C18H21ClFN3O3/c1-4-12(5-2)23-10(3)8-15(22-23)17(24)21-16(18(25)26)11-6-7-13(19)14(20)9-11/h6-9,12,16H,4-5H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyYYNXXMUJURSIGI-UHFFFAOYSA-N
XLogP3.90
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-chloro-3-fluorophenyl)-2-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]acetic acid with MolForge

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Related Compounds

3-(4-chloro-3-fluorophenyl)-3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]propanoic acid
CID 120531613
(3S)-3-(4-chlorophenyl)-3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]propanoic acid
CID 120531564
2-(4-chloro-3-fluorophenyl)-2-(2-ethylbutanoylamino)acetic acid
CID 120606652
(3R)-3-(4-chloro-3-fluorophenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 99781236
(2S)-2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid
CID 97283830
3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]-2-phenylpropanoic acid
CID 120528822
(2S)-2-(3-chloro-4-fluorophenyl)-2-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]acetic acid
CID 97205039
2-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxybutanoylamino)acetic acid
CID 120688920
2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309299
2-[[4-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]benzoyl]amino]acetic acid
CID 120522620
ethyl 2-(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 62215366
[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]carbamic acid
CID 138733242

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-2-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-2-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]acetic acid (CID 120533542) is 2-(4-chloro-3-fluorophenyl)-2-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-2-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-2-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]acetic acid is CCC(CC)n1nc(C(=O)NC(C(=O)O)c2ccc(Cl)c(F)c2)cc1C.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-2-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]acetic acid?
The InChIKey is YYNXXMUJURSIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O3/c1-4-12(5-2)23-10(3)8-15(22-23)17(24)21-16(18(25)26)11-6-7-13(19)14(20)9-11/h6-9,12,16H,4-5H2,1-3H3,(H,21,24)(H,25,26).
What are the key properties of 2-(4-chloro-3-fluorophenyl)-2-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]acetic acid?
2-(4-chloro-3-fluorophenyl)-2-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]acetic acid has a molecular weight of 381.84 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-2-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 120533542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).