N-(2-amino-2-oxoethyl)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide

C16H15Cl3N4O2 — CID 78820089

IUPACN-(2-amino-2-oxoethyl)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1C=CC(=O)NCC(N)=O
InChIInChI=1S/C16H15Cl3N4O2/c1-9-10(5-6-15(25)21-7-14(20)24)16(19)23(22-9)8-11-12(17)3-2-4-13(11)18/h2-6H,7-8H2,1H3,(H2,20,24)(H,21,25)
InChIKeyFBLULCGIDBDWJB-UHFFFAOYSA-N
MW401.68 g/mol
LogP2.81
Rot. Bonds6

About N-(2-amino-2-oxoethyl)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide

N-(2-amino-2-oxoethyl)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide (PubChem CID 78820089) has the molecular formula C16H15Cl3N4O2 and a molecular weight of 401.68 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide
PubChem CID78820089
Molecular FormulaC16H15Cl3N4O2
Molecular Weight401.68 g/mol
Exact Mass400.03
IUPAC NameN-(2-amino-2-oxoethyl)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1C=CC(=O)NCC(N)=O
InChIInChI=1S/C16H15Cl3N4O2/c1-9-10(5-6-15(25)21-7-14(20)24)16(19)23(22-9)8-11-12(17)3-2-4-13(11)18/h2-6H,7-8H2,1H3,(H2,20,24)(H,21,25)
InChIKeyFBLULCGIDBDWJB-UHFFFAOYSA-N
XLogP2.81
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.68
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-acetamido-2-oxoethyl) 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 4841533
[[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]urea
CID 2690830
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 3903209
(E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N',N'-dimethylprop-2-enehydrazide
CID 9092581
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 5029145
2-phenoxyethyl 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 5027117
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-propylprop-2-enamide
CID 25393440
(E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 2113378
(2,6-dichlorophenyl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 3922739
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 46821587
(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide
CID 55924142
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide
CID 78854709

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide (CID 78820089) is N-(2-amino-2-oxoethyl)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide is Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1C=CC(=O)NCC(N)=O.
What is the InChIKey of N-(2-amino-2-oxoethyl)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide?
The InChIKey is FBLULCGIDBDWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl3N4O2/c1-9-10(5-6-15(25)21-7-14(20)24)16(19)23(22-9)8-11-12(17)3-2-4-13(11)18/h2-6H,7-8H2,1H3,(H2,20,24)(H,21,25).
What are the key properties of N-(2-amino-2-oxoethyl)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide?
N-(2-amino-2-oxoethyl)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide has a molecular weight of 401.68 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 78820089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).