(3R)-4-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]morpholine-3-carboxylic acid

C17H18FN3O4 — CID 125153884

IUPAC(3R)-4-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]morpholine-3-carboxylic acid
SMILESCc1cc(C)n(-c2ccc(C(=O)N3CCOC[C@@H]3C(=O)O)cc2F)n1
InChIInChI=1S/C17H18FN3O4/c1-10-7-11(2)21(19-10)14-4-3-12(8-13(14)18)16(22)20-5-6-25-9-15(20)17(23)24/h3-4,7-8,15H,5-6,9H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyXDWUFDRQPIKBHF-OAHLLOKOSA-N
MW347.35 g/mol
LogP1.55
Rot. Bonds3

About (3R)-4-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]morpholine-3-carboxylic acid

(3R)-4-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]morpholine-3-carboxylic acid (PubChem CID 125153884) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is (3R)-4-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]morpholine-3-carboxylic acid
PubChem CID125153884
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Name(3R)-4-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]morpholine-3-carboxylic acid
SMILESCc1cc(C)n(-c2ccc(C(=O)N3CCOC[C@@H]3C(=O)O)cc2F)n1
InChIInChI=1S/C17H18FN3O4/c1-10-7-11(2)21(19-10)14-4-3-12(8-13(14)18)16(22)20-5-6-25-9-15(20)17(23)24/h3-4,7-8,15H,5-6,9H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyXDWUFDRQPIKBHF-OAHLLOKOSA-N
XLogP1.55
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]piperidine-2-carboxylic acid
CID 119175856
(3R)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid
CID 125153726
(3R)-4-(4-fluoro-3-methylbenzoyl)morpholine-3-carboxylic acid
CID 124513507
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
CID 124595459
2-[4-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]morpholin-2-yl]acetic acid
CID 119247842
(4-aminopiperidin-1-yl)-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone;hydrochloride
CID 119376909
(3S)-4-(1-acetyl-2,3-dihydroindole-5-carbonyl)morpholine-3-carboxylic acid
CID 125133422
[(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
CID 124590558
[4-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
CID 119520955
[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111434091
1-(3-fluoro-4-morpholin-4-ylbenzoyl)pyrrolidine-2-carboxylic acid
CID 119356021
4-(4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl)morpholine-3-carboxylic acid
CID 167817659

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]morpholine-3-carboxylic acid?
The IUPAC name of (3R)-4-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]morpholine-3-carboxylic acid (CID 125153884) is (3R)-4-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3R)-4-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3R)-4-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]morpholine-3-carboxylic acid is Cc1cc(C)n(-c2ccc(C(=O)N3CCOC[C@@H]3C(=O)O)cc2F)n1.
What is the InChIKey of (3R)-4-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]morpholine-3-carboxylic acid?
The InChIKey is XDWUFDRQPIKBHF-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18FN3O4/c1-10-7-11(2)21(19-10)14-4-3-12(8-13(14)18)16(22)20-5-6-25-9-15(20)17(23)24/h3-4,7-8,15H,5-6,9H2,1-2H3,(H,23,24)/t15-/m1/s1.
What are the key properties of (3R)-4-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]morpholine-3-carboxylic acid?
(3R)-4-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]morpholine-3-carboxylic acid has a molecular weight of 347.35 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 125153884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).