3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[2-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide

C24H34ClN5O — CID 78876343

IUPAC3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[2-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide
SMILESCCN1CCN(C(C)CNC(=O)C=Cc2c(C)nn(Cc3ccccc3Cl)c2C)CC1
InChIInChI=1S/C24H34ClN5O/c1-5-28-12-14-29(15-13-28)18(2)16-26-24(31)11-10-22-19(3)27-30(20(22)4)17-21-8-6-7-9-23(21)25/h6-11,18H,5,12-17H2,1-4H3,(H,26,31)
InChIKeyRFAYPOWCZURVAT-UHFFFAOYSA-N
MW444.02 g/mol
LogP3.36
Rot. Bonds8

About 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[2-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide

3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[2-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide (PubChem CID 78876343) has the molecular formula C24H34ClN5O and a molecular weight of 444.02 g/mol. Its IUPAC name is 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[2-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[2-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide
PubChem CID78876343
Molecular FormulaC24H34ClN5O
Molecular Weight444.02 g/mol
Exact Mass443.25
IUPAC Name3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[2-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide
SMILESCCN1CCN(C(C)CNC(=O)C=Cc2c(C)nn(Cc3ccccc3Cl)c2C)CC1
InChIInChI=1S/C24H34ClN5O/c1-5-28-12-14-29(15-13-28)18(2)16-26-24(31)11-10-22-19(3)27-30(20(22)4)17-21-8-6-7-9-23(21)25/h6-11,18H,5,12-17H2,1-4H3,(H,26,31)
InChIKeyRFAYPOWCZURVAT-UHFFFAOYSA-N
XLogP3.36
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.02
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 9070935
(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]prop-2-enamide
CID 134024205
3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide
CID 71844262
3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767563
methyl 2-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]-4-methylpentanoate
CID 55428260
N-[4-[1-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 55591691
(E)-N-[(2-chlorophenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26692075
(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one
CID 25296433
1-[(2-chlorophenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111173947
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 42973835
(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[4-(cyanomethyl)phenyl]prop-2-enamide
CID 27163435
tert-butyl 4-[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate
CID 46512346

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[2-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide?
The IUPAC name of 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[2-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide (CID 78876343) is 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[2-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[2-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[2-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide is CCN1CCN(C(C)CNC(=O)C=Cc2c(C)nn(Cc3ccccc3Cl)c2C)CC1.
What is the InChIKey of 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[2-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide?
The InChIKey is RFAYPOWCZURVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN5O/c1-5-28-12-14-29(15-13-28)18(2)16-26-24(31)11-10-22-19(3)27-30(20(22)4)17-21-8-6-7-9-23(21)25/h6-11,18H,5,12-17H2,1-4H3,(H,26,31).
What are the key properties of 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[2-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide?
3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[2-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide has a molecular weight of 444.02 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[2-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 78876343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).