N-(4-fluorophenyl)-4-[[(E,4Z)-2-methyl-4-(6-methylidene-1,2-dihydropyridin-5-ylidene)but-2-enoyl]amino]-1H-pyrazole-5-carboxamide

C21H20FN5O2 — CID 143263448

IUPACN-(4-fluorophenyl)-4-[[(E,4Z)-2-methyl-4-(6-methylidene-1,2-dihydropyridin-5-ylidene)but-2-enoyl]amino]-1H-pyrazole-5-carboxamide
SMILESC=C1NCC=C/C1=C/C=C(\C)C(=O)Nc1cn[nH]c1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H20FN5O2/c1-13(5-6-15-4-3-11-23-14(15)2)20(28)26-18-12-24-27-19(18)21(29)25-17-9-7-16(22)8-10-17/h3-10,12,23H,2,11H2,1H3,(H,24,27)(H,25,29)(H,26,28)/b13-5+,15-6-
InChIKeyWIRKALSGCHMRJR-JIIAQHTQSA-N
MW393.42 g/mol
LogP3.29
Rot. Bonds5

About N-(4-fluorophenyl)-4-[[(E,4Z)-2-methyl-4-(6-methylidene-1,2-dihydropyridin-5-ylidene)but-2-enoyl]amino]-1H-pyrazole-5-carboxamide

N-(4-fluorophenyl)-4-[[(E,4Z)-2-methyl-4-(6-methylidene-1,2-dihydropyridin-5-ylidene)but-2-enoyl]amino]-1H-pyrazole-5-carboxamide (PubChem CID 143263448) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[[(E,4Z)-2-methyl-4-(6-methylidene-1,2-dihydropyridin-5-ylidene)but-2-enoyl]amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-[[(E,4Z)-2-methyl-4-(6-methylidene-1,2-dihydropyridin-5-ylidene)but-2-enoyl]amino]-1H-pyrazole-5-carboxamide
PubChem CID143263448
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC NameN-(4-fluorophenyl)-4-[[(E,4Z)-2-methyl-4-(6-methylidene-1,2-dihydropyridin-5-ylidene)but-2-enoyl]amino]-1H-pyrazole-5-carboxamide
SMILESC=C1NCC=C/C1=C/C=C(\C)C(=O)Nc1cn[nH]c1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H20FN5O2/c1-13(5-6-15-4-3-11-23-14(15)2)20(28)26-18-12-24-27-19(18)21(29)25-17-9-7-16(22)8-10-17/h3-10,12,23H,2,11H2,1H3,(H,24,27)(H,25,29)(H,26,28)/b13-5+,15-6-
InChIKeyWIRKALSGCHMRJR-JIIAQHTQSA-N
XLogP3.29
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4-fluorophenyl)-4-[[(E,4Z)-2-methyl-4-(6-methylidene-1,2-dihydropyridin-5-ylidene)but-2-enoyl]amino]-1H-pyrazole-5-carboxamide 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 N-(4-fluorophenyl)-4-[[(E,4Z)-2-methyl-4-(6-methylidene-1,2-dihydropyridin-5-ylidene)but-2-enoyl]amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-4-[[(E,4Z)-2-methyl-4-(6-methylidene-1,2-dihydropyridin-5-ylidene)but-2-enoyl]amino]-1H-pyrazole-5-carboxamide (CID 143263448) is N-(4-fluorophenyl)-4-[[(E,4Z)-2-methyl-4-(6-methylidene-1,2-dihydropyridin-5-ylidene)but-2-enoyl]amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-[[(E,4Z)-2-methyl-4-(6-methylidene-1,2-dihydropyridin-5-ylidene)but-2-enoyl]amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-4-[[(E,4Z)-2-methyl-4-(6-methylidene-1,2-dihydropyridin-5-ylidene)but-2-enoyl]amino]-1H-pyrazole-5-carboxamide is C=C1NCC=C/C1=C/C=C(\C)C(=O)Nc1cn[nH]c1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-4-[[(E,4Z)-2-methyl-4-(6-methylidene-1,2-dihydropyridin-5-ylidene)but-2-enoyl]amino]-1H-pyrazole-5-carboxamide?
The InChIKey is WIRKALSGCHMRJR-JIIAQHTQSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-13(5-6-15-4-3-11-23-14(15)2)20(28)26-18-12-24-27-19(18)21(29)25-17-9-7-16(22)8-10-17/h3-10,12,23H,2,11H2,1H3,(H,24,27)(H,25,29)(H,26,28)/b13-5+,15-6-.
What are the key properties of N-(4-fluorophenyl)-4-[[(E,4Z)-2-methyl-4-(6-methylidene-1,2-dihydropyridin-5-ylidene)but-2-enoyl]amino]-1H-pyrazole-5-carboxamide?
N-(4-fluorophenyl)-4-[[(E,4Z)-2-methyl-4-(6-methylidene-1,2-dihydropyridin-5-ylidene)but-2-enoyl]amino]-1H-pyrazole-5-carboxamide has a molecular weight of 393.42 g/mol, XLogP of 3.29, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-[[(E,4Z)-2-methyl-4-(6-methylidene-1,2-dihydropyridin-5-ylidene)but-2-enoyl]amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 143263448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).