[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate

C17H19ClFN3O3 — CID 97246701

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate
SMILESCc1n[nH]c(C)c1[C@H](C)CC(=O)OCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H19ClFN3O3/c1-9(17-10(2)21-22-11(17)3)6-16(24)25-8-15(23)20-12-4-5-14(19)13(18)7-12/h4-5,7,9H,6,8H2,1-3H3,(H,20,23)(H,21,22)/t9-/m1/s1
InChIKeyHUJRSRUOAXMRDM-SECBINFHSA-N
MW367.81 g/mol
LogP3.49
Rot. Bonds6

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate (PubChem CID 97246701) has the molecular formula C17H19ClFN3O3 and a molecular weight of 367.81 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate
PubChem CID97246701
Molecular FormulaC17H19ClFN3O3
Molecular Weight367.81 g/mol
Exact Mass367.11
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate
SMILESCc1n[nH]c(C)c1[C@H](C)CC(=O)OCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H19ClFN3O3/c1-9(17-10(2)21-22-11(17)3)6-16(24)25-8-15(23)20-12-4-5-14(19)13(18)7-12/h4-5,7,9H,6,8H2,1-3H3,(H,20,23)(H,21,22)/t9-/m1/s1
InChIKeyHUJRSRUOAXMRDM-SECBINFHSA-N
XLogP3.49
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate with MolForge

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Related Compounds

[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate
CID 97065650
N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 849199
(3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide
CID 97329159
N-(3-chloro-4-fluorophenyl)-2-[(3,5-dichloro-2,6-dimethyl-4-pyridinyl)oxy]acetamide
CID 134064495
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982072
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2567101
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251476
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2448979
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 31654142
4-O-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278720
N-(3-chloro-4-fluorophenyl)-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 110859321
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] benzoate
CID 2350542

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate (CID 97246701) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate is Cc1n[nH]c(C)c1[C@H](C)CC(=O)OCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate?
The InChIKey is HUJRSRUOAXMRDM-SECBINFHSA-N. The full InChI is InChI=1S/C17H19ClFN3O3/c1-9(17-10(2)21-22-11(17)3)6-16(24)25-8-15(23)20-12-4-5-14(19)13(18)7-12/h4-5,7,9H,6,8H2,1-3H3,(H,20,23)(H,21,22)/t9-/m1/s1.
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate has a molecular weight of 367.81 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate is sourced from PubChem (CID 97246701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).