N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylbutanamide

C15H21ClN4OS — CID 130450444

IUPACN-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylbutanamide
SMILESC=N/C=C\C=C(/C)n1cc(N(C)C(=O)C(CC)SC)c(Cl)n1
InChIInChI=1S/C15H21ClN4OS/c1-6-13(22-5)15(21)19(4)12-10-20(18-14(12)16)11(2)8-7-9-17-3/h7-10,13H,3,6H2,1-2,4-5H3/b9-7-,11-8+
InChIKeyYSRMGIYCDCIFNT-BYSFRFKNSA-N
MW340.88 g/mol
LogP3.72
Rot. Bonds7

About N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylbutanamide

N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylbutanamide (PubChem CID 130450444) has the molecular formula C15H21ClN4OS and a molecular weight of 340.88 g/mol. Its IUPAC name is N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylbutanamide
PubChem CID130450444
Molecular FormulaC15H21ClN4OS
Molecular Weight340.88 g/mol
Exact Mass340.11
IUPAC NameN-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylbutanamide
SMILESC=N/C=C\C=C(/C)n1cc(N(C)C(=O)C(CC)SC)c(Cl)n1
InChIInChI=1S/C15H21ClN4OS/c1-6-13(22-5)15(21)19(4)12-10-20(18-14(12)16)11(2)8-7-9-17-3/h7-10,13H,3,6H2,1-2,4-5H3/b9-7-,11-8+
InChIKeyYSRMGIYCDCIFNT-BYSFRFKNSA-N
XLogP3.72
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylbutanamide 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-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylbutanamide?
The IUPAC name of N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylbutanamide (CID 130450444) is N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylbutanamide.
What is the SMILES notation for N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylbutanamide?
The canonical SMILES for N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylbutanamide is C=N/C=C\C=C(/C)n1cc(N(C)C(=O)C(CC)SC)c(Cl)n1.
What is the InChIKey of N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylbutanamide?
The InChIKey is YSRMGIYCDCIFNT-BYSFRFKNSA-N. The full InChI is InChI=1S/C15H21ClN4OS/c1-6-13(22-5)15(21)19(4)12-10-20(18-14(12)16)11(2)8-7-9-17-3/h7-10,13H,3,6H2,1-2,4-5H3/b9-7-,11-8+.
What are the key properties of N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylbutanamide?
N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylbutanamide has a molecular weight of 340.88 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylbutanamide is sourced from PubChem (CID 130450444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).