2-[4-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]morpholin-2-yl]acetic acid

C18H19N3O4 — CID 126779749

IUPAC2-[4-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]morpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)C=Cc2cnn(-c3ccccc3)c2)CCO1
InChIInChI=1S/C18H19N3O4/c22-17(20-8-9-25-16(13-20)10-18(23)24)7-6-14-11-19-21(12-14)15-4-2-1-3-5-15/h1-7,11-12,16H,8-10,13H2,(H,23,24)
InChIKeyOCPNELBMFSWUML-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.59
Rot. Bonds5

About 2-[4-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]morpholin-2-yl]acetic acid

2-[4-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]morpholin-2-yl]acetic acid (PubChem CID 126779749) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-[4-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]morpholin-2-yl]acetic acid
PubChem CID126779749
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name2-[4-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]morpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)C=Cc2cnn(-c3ccccc3)c2)CCO1
InChIInChI=1S/C18H19N3O4/c22-17(20-8-9-25-16(13-20)10-18(23)24)7-6-14-11-19-21(12-14)15-4-2-1-3-5-15/h1-7,11-12,16H,8-10,13H2,(H,23,24)
InChIKeyOCPNELBMFSWUML-UHFFFAOYSA-N
XLogP1.59
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.59
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

2-[4-[(E)-3-(4-aminophenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 115344511
2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholin-2-yl]acetic acid
CID 66420956
1-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 126779795
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 24654413
2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 66420759
2-[4-[3-(2-chlorophenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 77133316
2-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 126777192
2-[4-(3-thiophen-2-ylprop-2-enoyl)morpholin-2-yl]acetic acid
CID 77133331
2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 75374480
(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 46628138
2-[(2R)-4-[1-(4-chlorophenyl)pyrazole-4-carbonyl]morpholin-2-yl]acetic acid
CID 124705038
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 78817934

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]morpholin-2-yl]acetic acid (CID 126779749) is 2-[4-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]morpholin-2-yl]acetic acid is O=C(O)CC1CN(C(=O)C=Cc2cnn(-c3ccccc3)c2)CCO1.
What is the InChIKey of 2-[4-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]morpholin-2-yl]acetic acid?
The InChIKey is OCPNELBMFSWUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-17(20-8-9-25-16(13-20)10-18(23)24)7-6-14-11-19-21(12-14)15-4-2-1-3-5-15/h1-7,11-12,16H,8-10,13H2,(H,23,24).
What are the key properties of 2-[4-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]morpholin-2-yl]acetic acid?
2-[4-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]morpholin-2-yl]acetic acid has a molecular weight of 341.37 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 126779749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).