[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate

C18H21Cl2N3O3 — CID 97065650

IUPAC[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate
SMILESCc1n[nH]c(C)c1[C@@H](C)CC(=O)O[C@@H](C)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H21Cl2N3O3/c1-9(17-10(2)22-23-11(17)3)7-16(24)26-12(4)18(25)21-15-8-13(19)5-6-14(15)20/h5-6,8-9,12H,7H2,1-4H3,(H,21,25)(H,22,23)/t9-,12-/m0/s1
InChIKeyMQCIWSCCLMXELI-CABZTGNLSA-N
MW398.29 g/mol
LogP4.40
Rot. Bonds6

About [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate

[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate (PubChem CID 97065650) has the molecular formula C18H21Cl2N3O3 and a molecular weight of 398.29 g/mol. Its IUPAC name is [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate
PubChem CID97065650
Molecular FormulaC18H21Cl2N3O3
Molecular Weight398.29 g/mol
Exact Mass397.10
IUPAC Name[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate
SMILESCc1n[nH]c(C)c1[C@@H](C)CC(=O)O[C@@H](C)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H21Cl2N3O3/c1-9(17-10(2)22-23-11(17)3)7-16(24)26-12(4)18(25)21-15-8-13(19)5-6-14(15)20/h5-6,8-9,12H,7H2,1-4H3,(H,21,25)(H,22,23)/t9-,12-/m0/s1
InChIKeyMQCIWSCCLMXELI-CABZTGNLSA-N
XLogP4.40
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791474
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848170
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950785
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate
CID 18279733
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate
CID 18275205
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 42969466
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553032
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 46794035
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2630737
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 42968944
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363834
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(2-methylbenzoyl)amino]acetate
CID 18208940

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate?
The IUPAC name of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate (CID 97065650) is [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate.
What is the SMILES notation for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate?
The canonical SMILES for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate is Cc1n[nH]c(C)c1[C@@H](C)CC(=O)O[C@@H](C)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate?
The InChIKey is MQCIWSCCLMXELI-CABZTGNLSA-N. The full InChI is InChI=1S/C18H21Cl2N3O3/c1-9(17-10(2)22-23-11(17)3)7-16(24)26-12(4)18(25)21-15-8-13(19)5-6-14(15)20/h5-6,8-9,12H,7H2,1-4H3,(H,21,25)(H,22,23)/t9-,12-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate?
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate has a molecular weight of 398.29 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate is sourced from PubChem (CID 97065650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).