(2R)-2-(4-chloro-2-methylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

C21H22ClN3O3 — CID 1291904

IUPAC(2R)-2-(4-chloro-2-methylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
SMILESCc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H22ClN3O3/c1-13-12-16(22)10-11-18(13)28-15(3)20(26)23-19-14(2)24(4)25(21(19)27)17-8-6-5-7-9-17/h5-12,15H,1-4H3,(H,23,26)/t15-/m1/s1
InChIKeyIJQVQGTZZNAKGJ-OAHLLOKOSA-N
MW399.88 g/mol
LogP3.85
Rot. Bonds5

About (2R)-2-(4-chloro-2-methylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

(2R)-2-(4-chloro-2-methylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (PubChem CID 1291904) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is (2R)-2-(4-chloro-2-methylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-(4-chloro-2-methylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
PubChem CID1291904
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name(2R)-2-(4-chloro-2-methylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
SMILESCc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H22ClN3O3/c1-13-12-16(22)10-11-18(13)28-15(3)20(26)23-19-14(2)24(4)25(21(19)27)17-8-6-5-7-9-17/h5-12,15H,1-4H3,(H,23,26)/t15-/m1/s1
InChIKeyIJQVQGTZZNAKGJ-OAHLLOKOSA-N
XLogP3.85
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methoxyphenoxy)propanamide
CID 1283770
(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-(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-phenylpropanamide
CID 723976
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 16958926
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-chloro-6-fluorobenzoate
CID 40942538
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 2386609
N-(2,4-dichlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]propanamide
CID 55351325

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-2-methylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The IUPAC name of (2R)-2-(4-chloro-2-methylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (CID 1291904) is (2R)-2-(4-chloro-2-methylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2R)-2-(4-chloro-2-methylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The canonical SMILES for (2R)-2-(4-chloro-2-methylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of (2R)-2-(4-chloro-2-methylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The InChIKey is IJQVQGTZZNAKGJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-13-12-16(22)10-11-18(13)28-15(3)20(26)23-19-14(2)24(4)25(21(19)27)17-8-6-5-7-9-17/h5-12,15H,1-4H3,(H,23,26)/t15-/m1/s1.
What are the key properties of (2R)-2-(4-chloro-2-methylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
(2R)-2-(4-chloro-2-methylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide has a molecular weight of 399.88 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloro-2-methylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is sourced from PubChem (CID 1291904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).