(E)-3-(4-chlorophenyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]prop-2-enamide

C21H23ClN6O — CID 122323904

IUPAC(E)-3-(4-chlorophenyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]prop-2-enamide
SMILESCc1nn(-c2ccc(NCCNC(=O)/C=C/c3ccc(Cl)cc3)nn2)c(C)c1C
InChIInChI=1S/C21H23ClN6O/c1-14-15(2)27-28(16(14)3)20-10-9-19(25-26-20)23-12-13-24-21(29)11-6-17-4-7-18(22)8-5-17/h4-11H,12-13H2,1-3H3,(H,23,25)(H,24,29)/b11-6+
InChIKeyWKWTZCKQGABTIS-IZZDOVSWSA-N
MW410.91 g/mol
LogP3.48
Rot. Bonds7

About (E)-3-(4-chlorophenyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]prop-2-enamide (PubChem CID 122323904) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]prop-2-enamide
PubChem CID122323904
Molecular FormulaC21H23ClN6O
Molecular Weight410.91 g/mol
Exact Mass410.16
IUPAC Name(E)-3-(4-chlorophenyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]prop-2-enamide
SMILESCc1nn(-c2ccc(NCCNC(=O)/C=C/c3ccc(Cl)cc3)nn2)c(C)c1C
InChIInChI=1S/C21H23ClN6O/c1-14-15(2)27-28(16(14)3)20-10-9-19(25-26-20)23-12-13-24-21(29)11-6-17-4-7-18(22)8-5-17/h4-11H,12-13H2,1-3H3,(H,23,25)(H,24,29)/b11-6+
InChIKeyWKWTZCKQGABTIS-IZZDOVSWSA-N
XLogP3.48
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-phenyl-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]prop-2-enamide
CID 122323633
(E)-3-(4-chlorophenyl)-N-[4-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]prop-2-enamide
CID 122292359
1,3,5-trimethyl-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]pyrazole-4-carboxamide
CID 122323865
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]acetamide
CID 122323835
4-phenyl-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide
CID 122323625
3-phenyl-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]propanamide
CID 122323629
1-thiophen-2-yl-3-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea
CID 122324002
2-nitro-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide
CID 122324014
2-(difluoromethylsulfanyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide
CID 122323845
4-propyl-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]thiadiazole-5-carboxamide
CID 122323766
3-(dimethylamino)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide
CID 122323826
(E)-3-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]prop-2-enamide
CID 122325502

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]prop-2-enamide (CID 122323904) is (E)-3-(4-chlorophenyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]prop-2-enamide is Cc1nn(-c2ccc(NCCNC(=O)/C=C/c3ccc(Cl)cc3)nn2)c(C)c1C.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]prop-2-enamide?
The InChIKey is WKWTZCKQGABTIS-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H23ClN6O/c1-14-15(2)27-28(16(14)3)20-10-9-19(25-26-20)23-12-13-24-21(29)11-6-17-4-7-18(22)8-5-17/h4-11H,12-13H2,1-3H3,(H,23,25)(H,24,29)/b11-6+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]prop-2-enamide has a molecular weight of 410.91 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]prop-2-enamide is sourced from PubChem (CID 122323904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).