1-[3-fluoro-5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]phenyl]but-3-enylcarbamic acid

C20H23FN4O3 — CID 146371675

IUPAC1-[3-fluoro-5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]phenyl]but-3-enylcarbamic acid
SMILESC=CCC(NC(=O)O)c1cc(F)cc(-c2c(NC(=O)C(C)C=C)cnn2C)c1
InChIInChI=1S/C20H23FN4O3/c1-5-7-16(24-20(27)28)13-8-14(10-15(21)9-13)18-17(11-22-25(18)4)23-19(26)12(3)6-2/h5-6,8-12,16,24H,1-2,7H2,3-4H3,(H,23,26)(H,27,28)
InChIKeyQGZLMIWYTBLZLF-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.87
Rot. Bonds8

About 1-[3-fluoro-5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]phenyl]but-3-enylcarbamic acid

1-[3-fluoro-5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]phenyl]but-3-enylcarbamic acid (PubChem CID 146371675) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is 1-[3-fluoro-5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]phenyl]but-3-enylcarbamic acid.

Molecular Properties

Compound Name1-[3-fluoro-5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]phenyl]but-3-enylcarbamic acid
PubChem CID146371675
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name1-[3-fluoro-5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]phenyl]but-3-enylcarbamic acid
SMILESC=CCC(NC(=O)O)c1cc(F)cc(-c2c(NC(=O)C(C)C=C)cnn2C)c1
InChIInChI=1S/C20H23FN4O3/c1-5-7-16(24-20(27)28)13-8-14(10-15(21)9-13)18-17(11-22-25(18)4)23-19(26)12(3)6-2/h5-6,8-12,16,24H,1-2,7H2,3-4H3,(H,23,26)(H,27,28)
InChIKeyQGZLMIWYTBLZLF-UHFFFAOYSA-N
XLogP3.87
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-fluoro-5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]phenyl]but-3-enylcarbamic 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 1-[3-fluoro-5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]phenyl]but-3-enylcarbamic acid?
The IUPAC name of 1-[3-fluoro-5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]phenyl]but-3-enylcarbamic acid (CID 146371675) is 1-[3-fluoro-5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]phenyl]but-3-enylcarbamic acid.
What is the SMILES notation for 1-[3-fluoro-5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]phenyl]but-3-enylcarbamic acid?
The canonical SMILES for 1-[3-fluoro-5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]phenyl]but-3-enylcarbamic acid is C=CCC(NC(=O)O)c1cc(F)cc(-c2c(NC(=O)C(C)C=C)cnn2C)c1.
What is the InChIKey of 1-[3-fluoro-5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]phenyl]but-3-enylcarbamic acid?
The InChIKey is QGZLMIWYTBLZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-5-7-16(24-20(27)28)13-8-14(10-15(21)9-13)18-17(11-22-25(18)4)23-19(26)12(3)6-2/h5-6,8-12,16,24H,1-2,7H2,3-4H3,(H,23,26)(H,27,28).
What are the key properties of 1-[3-fluoro-5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]phenyl]but-3-enylcarbamic acid?
1-[3-fluoro-5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]phenyl]but-3-enylcarbamic acid has a molecular weight of 386.43 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]phenyl]but-3-enylcarbamic acid is sourced from PubChem (CID 146371675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).