(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-fluorophenoxy)propanamide

C20H20FN3O3 — CID 1045739

IUPAC(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-fluorophenoxy)propanamide
SMILESCc1c(NC(=O)[C@H](C)Oc2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H20FN3O3/c1-13-18(20(26)24(23(13)3)16-7-5-4-6-8-16)22-19(25)14(2)27-17-11-9-15(21)10-12-17/h4-12,14H,1-3H3,(H,22,25)/t14-/m0/s1
InChIKeyVUIBMAMQAFRBFU-AWEZNQCLSA-N
MW369.40 g/mol
LogP3.03
Rot. Bonds5

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

(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-fluorophenoxy)propanamide (PubChem CID 1045739) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-fluorophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-fluorophenoxy)propanamide
PubChem CID1045739
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-fluorophenoxy)propanamide
SMILESCc1c(NC(=O)[C@H](C)Oc2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H20FN3O3/c1-13-18(20(26)24(23(13)3)16-7-5-4-6-8-16)22-19(25)14(2)27-17-11-9-15(21)10-12-17/h4-12,14H,1-3H3,(H,22,25)/t14-/m0/s1
InChIKeyVUIBMAMQAFRBFU-AWEZNQCLSA-N
XLogP3.03
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
2-(2-chlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 3606208
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-propan-2-ylphenoxy)propanamide
CID 94019271
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)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 2386609
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methoxyphenoxy)butanamide
CID 124561342
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7227503
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)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methoxy-2-phenylacetamide
CID 40612688

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-fluorophenoxy)propanamide?
The IUPAC name of (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-fluorophenoxy)propanamide (CID 1045739) is (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-fluorophenoxy)propanamide.
What is the SMILES notation for (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-fluorophenoxy)propanamide?
The canonical SMILES for (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-fluorophenoxy)propanamide is Cc1c(NC(=O)[C@H](C)Oc2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-fluorophenoxy)propanamide?
The InChIKey is VUIBMAMQAFRBFU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20FN3O3/c1-13-18(20(26)24(23(13)3)16-7-5-4-6-8-16)22-19(25)14(2)27-17-11-9-15(21)10-12-17/h4-12,14H,1-3H3,(H,22,25)/t14-/m0/s1.
What are the key properties of (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-fluorophenoxy)propanamide?
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-fluorophenoxy)propanamide has a molecular weight of 369.40 g/mol, XLogP of 3.03, 5 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-(4-fluorophenoxy)propanamide is sourced from PubChem (CID 1045739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).