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

C21H22ClN3O3 — CID 53285340

IUPAC2-(4-chlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide
SMILESCCC(Oc1ccc(Cl)cc1)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H22ClN3O3/c1-4-18(28-17-12-10-15(22)11-13-17)20(26)23-19-14(2)24(3)25(21(19)27)16-8-6-5-7-9-16/h5-13,18H,4H2,1-3H3,(H,23,26)
InChIKeyBYFBTMDDQJCNTP-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.93
Rot. Bonds6

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

2-(4-chlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide (PubChem CID 53285340) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide
PubChem CID53285340
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name2-(4-chlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide
SMILESCCC(Oc1ccc(Cl)cc1)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H22ClN3O3/c1-4-18(28-17-12-10-15(22)11-13-17)20(26)23-19-14(2)24(3)25(21(19)27)16-8-6-5-7-9-16/h5-13,18H,4H2,1-3H3,(H,23,26)
InChIKeyBYFBTMDDQJCNTP-UHFFFAOYSA-N
XLogP3.93
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.93
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
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,5-dimethylphenoxy)butanamide
CID 92680207
(2S)-2-(4-chloro-3-methylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 1271175
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-fluorophenoxy)propanamide
CID 1045739
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
2-(2-chlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 3606208
2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 24574607
3-(4-chlorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 16574621
2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)pentanamide
CID 119261464
(2R)-N-(2,6-dichlorophenyl)-2-phenoxybutanamide
CID 7890128
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7227503

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide (CID 53285340) is 2-(4-chlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide is CCC(Oc1ccc(Cl)cc1)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 2-(4-chlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide?
The InChIKey is BYFBTMDDQJCNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-4-18(28-17-12-10-15(22)11-13-17)20(26)23-19-14(2)24(3)25(21(19)27)16-8-6-5-7-9-16/h5-13,18H,4H2,1-3H3,(H,23,26).
What are the key properties of 2-(4-chlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide?
2-(4-chlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide has a molecular weight of 399.88 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide is sourced from PubChem (CID 53285340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).