(3R)-4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-3-carboxylic acid

C12H16ClN3O4 — CID 125152719

IUPAC(3R)-4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-3-carboxylic acid
SMILESCc1nn(CC(=O)N2CCOC[C@@H]2C(=O)O)c(C)c1Cl
InChIInChI=1S/C12H16ClN3O4/c1-7-11(13)8(2)16(14-7)5-10(17)15-3-4-20-6-9(15)12(18)19/h9H,3-6H2,1-2H3,(H,18,19)/t9-/m1/s1
InChIKeyQABPLJNWNGMHRU-SECBINFHSA-N
MW301.73 g/mol
LogP0.47
Rot. Bonds3

About (3R)-4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-3-carboxylic acid

(3R)-4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-3-carboxylic acid (PubChem CID 125152719) has the molecular formula C12H16ClN3O4 and a molecular weight of 301.73 g/mol. Its IUPAC name is (3R)-4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-3-carboxylic acid
PubChem CID125152719
Molecular FormulaC12H16ClN3O4
Molecular Weight301.73 g/mol
Exact Mass301.08
IUPAC Name(3R)-4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-3-carboxylic acid
SMILESCc1nn(CC(=O)N2CCOC[C@@H]2C(=O)O)c(C)c1Cl
InChIInChI=1S/C12H16ClN3O4/c1-7-11(13)8(2)16(14-7)5-10(17)15-3-4-20-6-9(15)12(18)19/h9H,3-6H2,1-2H3,(H,18,19)/t9-/m1/s1
InChIKeyQABPLJNWNGMHRU-SECBINFHSA-N
XLogP0.47
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]morpholine-3-carboxylic acid
CID 119215853
2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 75429113
(3R)-4-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetyl]morpholine-3-carboxylic acid
CID 125133104
3-[(2R)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-2-yl]propanoic acid
CID 124698919
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 56725380
4-[2-(2-oxoazocan-1-yl)acetyl]morpholine-3-carboxylic acid
CID 119216347
4-[2-(4-acetamidotriazol-2-yl)acetyl]morpholine-3-carboxylic acid
CID 112532084
4-[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-3-carboxylic acid
CID 119216342
4-[2-(2,6-dimethylphenyl)acetyl]morpholine-3-carboxylic acid
CID 120686802
(3R)-4-[4-(4-methylphenyl)butanoyl]morpholine-3-carboxylic acid
CID 125152832
1-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]propan-1-one
CID 97342997
(3S)-4-[2-(6-chloroindol-1-yl)acetyl]morpholine-3-carboxylic acid
CID 125119285

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-3-carboxylic acid?
The IUPAC name of (3R)-4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-3-carboxylic acid (CID 125152719) is (3R)-4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3R)-4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3R)-4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-3-carboxylic acid is Cc1nn(CC(=O)N2CCOC[C@@H]2C(=O)O)c(C)c1Cl.
What is the InChIKey of (3R)-4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-3-carboxylic acid?
The InChIKey is QABPLJNWNGMHRU-SECBINFHSA-N. The full InChI is InChI=1S/C12H16ClN3O4/c1-7-11(13)8(2)16(14-7)5-10(17)15-3-4-20-6-9(15)12(18)19/h9H,3-6H2,1-2H3,(H,18,19)/t9-/m1/s1.
What are the key properties of (3R)-4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-3-carboxylic acid?
(3R)-4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-3-carboxylic acid has a molecular weight of 301.73 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 125152719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).