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

C23H30ClN3O3S — CID 55507559

IUPACN-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCCCCN(C(=O)C=Cc1c(C)nn(Cc2ccccc2Cl)c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H30ClN3O3S/c1-4-5-13-26(20-12-14-31(29,30)16-20)23(28)11-10-21-17(2)25-27(18(21)3)15-19-8-6-7-9-22(19)24/h6-11,20H,4-5,12-16H2,1-3H3
InChIKeyVZEKCRMVPNKDSC-UHFFFAOYSA-N
MW464.03 g/mol
LogP4.03
Rot. Bonds8

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

N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 55507559) has the molecular formula C23H30ClN3O3S and a molecular weight of 464.03 g/mol. Its IUPAC name is N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound NameN-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
PubChem CID55507559
Molecular FormulaC23H30ClN3O3S
Molecular Weight464.03 g/mol
Exact Mass463.17
IUPAC NameN-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCCCCN(C(=O)C=Cc1c(C)nn(Cc2ccccc2Cl)c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H30ClN3O3S/c1-4-5-13-26(20-12-14-31(29,30)16-20)23(28)11-10-21-17(2)25-27(18(21)3)15-19-8-6-7-9-22(19)24/h6-11,20H,4-5,12-16H2,1-3H3
InChIKeyVZEKCRMVPNKDSC-UHFFFAOYSA-N
XLogP4.03
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.03
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylprop-2-enamide
CID 92519358
3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767563
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide
CID 102603881
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 6599419
(E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 51144965
N-butyl-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 76859178
1-[(3S)-3-aminopyrrolidin-1-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 126795212
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 71962633
(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
(E)-1-(1,3-benzodioxol-5-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 8858500
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4650916
(E)-N-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 9070935

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The IUPAC name of N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (CID 55507559) is N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.
What is the SMILES notation for N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The canonical SMILES for N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is CCCCN(C(=O)C=Cc1c(C)nn(Cc2ccccc2Cl)c1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The InChIKey is VZEKCRMVPNKDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O3S/c1-4-5-13-26(20-12-14-31(29,30)16-20)23(28)11-10-21-17(2)25-27(18(21)3)15-19-8-6-7-9-22(19)24/h6-11,20H,4-5,12-16H2,1-3H3.
What are the key properties of N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 464.03 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 55507559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).