2-[butan-2-yl-[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]acetic acid

C17H20ClN3O3 — CID 120529915

IUPAC2-[butan-2-yl-[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cc(C)n(-c2ccccc2Cl)n1
InChIInChI=1S/C17H20ClN3O3/c1-4-11(2)20(10-16(22)23)17(24)14-9-12(3)21(19-14)15-8-6-5-7-13(15)18/h5-9,11H,4,10H2,1-3H3,(H,22,23)
InChIKeyACQDGEUJRHWWMI-UHFFFAOYSA-N
MW349.82 g/mol
LogP3.16
Rot. Bonds6

About 2-[butan-2-yl-[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]acetic acid

2-[butan-2-yl-[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]acetic acid (PubChem CID 120529915) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 2-[butan-2-yl-[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]acetic acid
PubChem CID120529915
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name2-[butan-2-yl-[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cc(C)n(-c2ccccc2Cl)n1
InChIInChI=1S/C17H20ClN3O3/c1-4-11(2)20(10-16(22)23)17(24)14-9-12(3)21(19-14)15-8-6-5-7-13(15)18/h5-9,11H,4,10H2,1-3H3,(H,22,23)
InChIKeyACQDGEUJRHWWMI-UHFFFAOYSA-N
XLogP3.16
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[butan-2-yl-[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]acetic acid
CID 119955090
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CID 84596963
7-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]heptanoic acid
CID 120524080
5-amino-1-(2-chlorophenyl)-N,N-diethylpyrazole-3-carboxamide
CID 82188855
2-[butan-2-yl-[2-(2-chlorophenyl)acetyl]amino]acetic acid
CID 60828054
2-[[(2R)-butan-2-yl]-(1,2-oxazole-3-carbonyl)amino]acetic acid
CID 94000771
2-[butan-2-yl-[2-(2-chlorophenyl)sulfanylacetyl]amino]acetic acid
CID 60829065
2-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid
CID 119198680
2-[butan-2-yl-[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]acetic acid
CID 119954871
4-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]butanoic acid
CID 122089041
2-[butan-2-yl-(2-chloro-5-hydroxybenzoyl)amino]acetic acid
CID 106500217
3-[2-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422389

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]acetic acid (CID 120529915) is 2-[butan-2-yl-[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1cc(C)n(-c2ccccc2Cl)n1.
What is the InChIKey of 2-[butan-2-yl-[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]acetic acid?
The InChIKey is ACQDGEUJRHWWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-4-11(2)20(10-16(22)23)17(24)14-9-12(3)21(19-14)15-8-6-5-7-13(15)18/h5-9,11H,4,10H2,1-3H3,(H,22,23).
What are the key properties of 2-[butan-2-yl-[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]acetic acid?
2-[butan-2-yl-[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]acetic acid has a molecular weight of 349.82 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 120529915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).