(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,5-dimethylphenoxy)butanamide

C23H27N3O3 — CID 92680207

IUPAC(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,5-dimethylphenoxy)butanamide
SMILESCC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C23H27N3O3/c1-6-19(29-20-14-15(2)12-13-16(20)3)22(27)24-21-17(4)25(5)26(23(21)28)18-10-8-7-9-11-18/h7-14,19H,6H2,1-5H3,(H,24,27)/t19-/m0/s1
InChIKeyBEHQXIXCIZQDGI-IBGZPJMESA-N
MW393.49 g/mol
LogP3.90
Rot. Bonds6

About (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,5-dimethylphenoxy)butanamide

(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,5-dimethylphenoxy)butanamide (PubChem CID 92680207) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,5-dimethylphenoxy)butanamide.

Molecular Properties

Compound Name(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,5-dimethylphenoxy)butanamide
PubChem CID92680207
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,5-dimethylphenoxy)butanamide
SMILESCC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C23H27N3O3/c1-6-19(29-20-14-15(2)12-13-16(20)3)22(27)24-21-17(4)25(5)26(23(21)28)18-10-8-7-9-11-18/h7-14,19H,6H2,1-5H3,(H,24,27)/t19-/m0/s1
InChIKeyBEHQXIXCIZQDGI-IBGZPJMESA-N
XLogP3.90
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methoxyphenoxy)butanamide
CID 124561342
2-(4-chlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide
CID 53285340
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 7743757
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,5-dimethylphenyl)acetamide
CID 28631931
N-(2-chlorophenyl)-2-(2,5-dimethylphenoxy)butanamide
CID 132760463
(2S)-2-(2,5-dimethylphenoxy)-N-[(1R)-1-phenylethyl]butanamide
CID 28564545
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
(2R)-2-(4-chloro-2-methylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 1291904
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-propan-2-ylphenoxy)propanamide
CID 94019271
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methoxyphenoxy)propanamide
CID 1283770
2-(2-chlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 3606208
(2S)-2-(4-chloro-3-methylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 1271175

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,5-dimethylphenoxy)butanamide?
The IUPAC name of (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,5-dimethylphenoxy)butanamide (CID 92680207) is (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,5-dimethylphenoxy)butanamide.
What is the SMILES notation for (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,5-dimethylphenoxy)butanamide?
The canonical SMILES for (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,5-dimethylphenoxy)butanamide is CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,5-dimethylphenoxy)butanamide?
The InChIKey is BEHQXIXCIZQDGI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N3O3/c1-6-19(29-20-14-15(2)12-13-16(20)3)22(27)24-21-17(4)25(5)26(23(21)28)18-10-8-7-9-11-18/h7-14,19H,6H2,1-5H3,(H,24,27)/t19-/m0/s1.
What are the key properties of (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,5-dimethylphenoxy)butanamide?
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,5-dimethylphenoxy)butanamide has a molecular weight of 393.49 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,5-dimethylphenoxy)butanamide is sourced from PubChem (CID 92680207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).