(3S)-4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]morpholine-3-carboxylic acid

C13H16ClN3O4 — CID 124513546

IUPAC(3S)-4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]morpholine-3-carboxylic acid
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)N1CCOC[C@H]1C(=O)O
InChIInChI=1S/C13H16ClN3O4/c1-8-9(12(14)16(2)15-8)3-4-11(18)17-5-6-21-7-10(17)13(19)20/h3-4,10H,5-7H2,1-2H3,(H,19,20)/b4-3+/t10-/m0/s1
InChIKeyJCYYVDHWWUKKNA-FSIBCCDJSA-N
MW313.74 g/mol
LogP0.71
Rot. Bonds3

About (3S)-4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]morpholine-3-carboxylic acid

(3S)-4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]morpholine-3-carboxylic acid (PubChem CID 124513546) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is (3S)-4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]morpholine-3-carboxylic acid
PubChem CID124513546
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name(3S)-4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]morpholine-3-carboxylic acid
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)N1CCOC[C@H]1C(=O)O
InChIInChI=1S/C13H16ClN3O4/c1-8-9(12(14)16(2)15-8)3-4-11(18)17-5-6-21-7-10(17)13(19)20/h3-4,10H,5-7H2,1-2H3,(H,19,20)/b4-3+/t10-/m0/s1
InChIKeyJCYYVDHWWUKKNA-FSIBCCDJSA-N
XLogP0.71
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 124513672
(3S)-4-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 129407880
4-[3-(2,4-dimethylphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 77073589
1-[2-(aminomethyl)piperidin-1-yl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 126790036
4-[3-(4-bromophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 77073541
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76943940
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 103900590
4-[2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]morpholine-3-carboxylic acid
CID 119216253
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 94616061
4-[3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 77073562
(3S)-4-[(Z)-3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 129407884
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941770

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]morpholine-3-carboxylic acid (CID 124513546) is (3S)-4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]morpholine-3-carboxylic acid is Cc1nn(C)c(Cl)c1/C=C/C(=O)N1CCOC[C@H]1C(=O)O.
What is the InChIKey of (3S)-4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]morpholine-3-carboxylic acid?
The InChIKey is JCYYVDHWWUKKNA-FSIBCCDJSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-8-9(12(14)16(2)15-8)3-4-11(18)17-5-6-21-7-10(17)13(19)20/h3-4,10H,5-7H2,1-2H3,(H,19,20)/b4-3+/t10-/m0/s1.
What are the key properties of (3S)-4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]morpholine-3-carboxylic acid?
(3S)-4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]morpholine-3-carboxylic acid has a molecular weight of 313.74 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 124513546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).