3-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid

C17H14N4O4S — CID 2332919

IUPAC3-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2ccccc2)n1
InChIInChI=1S/C17H14N4O4S/c22-13(23)6-7-21-9-11(14(20-21)10-4-2-1-3-5-10)8-12-15(24)18-17(26)19-16(12)25/h1-5,8-9H,6-7H2,(H,22,23)(H2,18,19,24,25,26)
InChIKeyPOGNHMHPEPYGAQ-UHFFFAOYSA-N
MW370.39 g/mol
LogP0.94
Rot. Bonds5

About 3-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid

3-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid (PubChem CID 2332919) has the molecular formula C17H14N4O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is 3-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid
PubChem CID2332919
Molecular FormulaC17H14N4O4S
Molecular Weight370.39 g/mol
Exact Mass370.07
IUPAC Name3-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2ccccc2)n1
InChIInChI=1S/C17H14N4O4S/c22-13(23)6-7-21-9-11(14(20-21)10-4-2-1-3-5-10)8-12-15(24)18-17(26)19-16(12)25/h1-5,8-9H,6-7H2,(H,22,23)(H2,18,19,24,25,26)
InChIKeyPOGNHMHPEPYGAQ-UHFFFAOYSA-N
XLogP0.94
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid (CID 2332919) is 3-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2ccccc2)n1.
What is the InChIKey of 3-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid?
The InChIKey is POGNHMHPEPYGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S/c22-13(23)6-7-21-9-11(14(20-21)10-4-2-1-3-5-10)8-12-15(24)18-17(26)19-16(12)25/h1-5,8-9H,6-7H2,(H,22,23)(H2,18,19,24,25,26).
What are the key properties of 3-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid?
3-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid has a molecular weight of 370.39 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid is sourced from PubChem (CID 2332919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).