2-[(2S)-4-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid

C18H21N3O4 — CID 124698603

IUPAC2-[(2S)-4-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)N1CCO[C@@H](CC(=O)O)C1
InChIInChI=1S/C18H21N3O4/c1-12-17(13(2)21(19-12)14-6-4-3-5-7-14)18(24)20-8-9-25-15(11-20)10-16(22)23/h3-7,15H,8-11H2,1-2H3,(H,22,23)/t15-/m0/s1
InChIKeyMRBXXCBLIOFRTK-HNNXBMFYSA-N
MW343.38 g/mol
LogP1.80
Rot. Bonds4

About 2-[(2S)-4-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid

2-[(2S)-4-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid (PubChem CID 124698603) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[(2S)-4-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-4-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid
PubChem CID124698603
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-[(2S)-4-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)N1CCO[C@@H](CC(=O)O)C1
InChIInChI=1S/C18H21N3O4/c1-12-17(13(2)21(19-12)14-6-4-3-5-7-14)18(24)20-8-9-25-15(11-20)10-16(22)23/h3-7,15H,8-11H2,1-2H3,(H,22,23)/t15-/m0/s1
InChIKeyMRBXXCBLIOFRTK-HNNXBMFYSA-N
XLogP1.80
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-4-(5-methyl-1-phenylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid
CID 124697804
2-[(2S)-4-(3,5-dimethyl-1-propylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid
CID 124684475
(3,5-dimethyl-1-phenylpyrazol-4-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119538582
2-[(2R)-4-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]morpholin-2-yl]acetic acid
CID 125132186
2-[4-(2,6-dimethoxybenzoyl)morpholin-2-yl]acetic acid
CID 119942694
2-[4-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]morpholin-2-yl]acetic acid
CID 119248829
2-[4-(2,6-difluoro-3-methylbenzoyl)morpholin-2-yl]acetic acid
CID 82798384
2-[(2S)-4-(1-benzyl-5-methylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid
CID 124697770
2-[4-(2,5-dimethylpyrazole-3-carbonyl)morpholin-2-yl]acetic acid
CID 66421729
(3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119559904
2-[4-(3-bromo-2-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66434767
2-[(2S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]acetic acid
CID 124697788

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-4-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid (CID 124698603) is 2-[(2S)-4-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-4-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-4-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid is Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCO[C@@H](CC(=O)O)C1.
What is the InChIKey of 2-[(2S)-4-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid?
The InChIKey is MRBXXCBLIOFRTK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12-17(13(2)21(19-12)14-6-4-3-5-7-14)18(24)20-8-9-25-15(11-20)10-16(22)23/h3-7,15H,8-11H2,1-2H3,(H,22,23)/t15-/m0/s1.
What are the key properties of 2-[(2S)-4-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid?
2-[(2S)-4-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid has a molecular weight of 343.38 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 124698603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).