(3S)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]morpholine-3-carboxylic acid

C17H19N3O5 — CID 125133250

IUPAC(3S)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]morpholine-3-carboxylic acid
SMILESCOc1ccc(C)cc1-n1ccc(C(=O)N2CCOC[C@H]2C(=O)O)n1
InChIInChI=1S/C17H19N3O5/c1-11-3-4-15(24-2)13(9-11)20-6-5-12(18-20)16(21)19-7-8-25-10-14(19)17(22)23/h3-6,9,14H,7-8,10H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyJEIVYDYHLJNIFW-AWEZNQCLSA-N
MW345.36 g/mol
LogP1.11
Rot. Bonds4

About (3S)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]morpholine-3-carboxylic acid

(3S)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]morpholine-3-carboxylic acid (PubChem CID 125133250) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is (3S)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]morpholine-3-carboxylic acid
PubChem CID125133250
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name(3S)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]morpholine-3-carboxylic acid
SMILESCOc1ccc(C)cc1-n1ccc(C(=O)N2CCOC[C@H]2C(=O)O)n1
InChIInChI=1S/C17H19N3O5/c1-11-3-4-15(24-2)13(9-11)20-6-5-12(18-20)16(21)19-7-8-25-10-14(19)17(22)23/h3-6,9,14H,7-8,10H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyJEIVYDYHLJNIFW-AWEZNQCLSA-N
XLogP1.11
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2,3-dimethylpiperazin-1-yl)-[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]methanone
CID 120572934
[2-(1-aminoethyl)piperidin-1-yl]-[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119435117
[2-(2-hydroxyethyl)piperidin-1-yl]-[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]methanone
CID 110907856
(3R)-4-[1-(3-chlorophenyl)pyrazole-3-carbonyl]morpholine-3-carboxylic acid
CID 125153701
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]methanone
CID 124589349
(3S)-4-[2-(2-methoxy-4-methylphenoxy)acetyl]morpholine-3-carboxylic acid
CID 125149365
(4aS,8aR)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 96541300
[2-(3-fluorophenyl)piperazin-1-yl]-[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]methanone
CID 120735627
[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543502
[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
CID 75448752
2-[cyclopropyl-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 119195396
[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120995601

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]morpholine-3-carboxylic acid (CID 125133250) is (3S)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]morpholine-3-carboxylic acid is COc1ccc(C)cc1-n1ccc(C(=O)N2CCOC[C@H]2C(=O)O)n1.
What is the InChIKey of (3S)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]morpholine-3-carboxylic acid?
The InChIKey is JEIVYDYHLJNIFW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-11-3-4-15(24-2)13(9-11)20-6-5-12(18-20)16(21)19-7-8-25-10-14(19)17(22)23/h3-6,9,14H,7-8,10H2,1-2H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (3S)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]morpholine-3-carboxylic acid?
(3S)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]morpholine-3-carboxylic acid has a molecular weight of 345.36 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 125133250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).