N-[(1-benzyl-3,5-diethylpyrazol-4-yl)methyl]-2-chloroacetamide

C17H22ClN3O — CID 146094539

IUPACN-[(1-benzyl-3,5-diethylpyrazol-4-yl)methyl]-2-chloroacetamide
SMILESCCc1nn(Cc2ccccc2)c(CC)c1CNC(=O)CCl
InChIInChI=1S/C17H22ClN3O/c1-3-15-14(11-19-17(22)10-18)16(4-2)21(20-15)12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,19,22)
InChIKeySPRASKHIXCLCMF-UHFFFAOYSA-N
MW319.84 g/mol
LogP2.91
Rot. Bonds7

About N-[(1-benzyl-3,5-diethylpyrazol-4-yl)methyl]-2-chloroacetamide

N-[(1-benzyl-3,5-diethylpyrazol-4-yl)methyl]-2-chloroacetamide (PubChem CID 146094539) has the molecular formula C17H22ClN3O and a molecular weight of 319.84 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-diethylpyrazol-4-yl)methyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-diethylpyrazol-4-yl)methyl]-2-chloroacetamide
PubChem CID146094539
Molecular FormulaC17H22ClN3O
Molecular Weight319.84 g/mol
Exact Mass319.15
IUPAC NameN-[(1-benzyl-3,5-diethylpyrazol-4-yl)methyl]-2-chloroacetamide
SMILESCCc1nn(Cc2ccccc2)c(CC)c1CNC(=O)CCl
InChIInChI=1S/C17H22ClN3O/c1-3-15-14(11-19-17(22)10-18)16(4-2)21(20-15)12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,19,22)
InChIKeySPRASKHIXCLCMF-UHFFFAOYSA-N
XLogP2.91
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-ethyltriazole-4-carboxamide
CID 166238288
1-(1-benzyl-3,5-diethylpyrazol-4-yl)ethanone
CID 82697978
2-[1-[(4-benzylsulfinylphenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071720
N-[[3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 82700027
1-benzyl-3,5-diethylpyrazol-4-amine
CID 82702837
2-[1-[(4-bromophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 79219433
1-[3,5-diethyl-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 82697339
[3,5-diethyl-1-[(4-ethylphenyl)methyl]pyrazol-4-yl]methanol
CID 82697742
2-[3,5-diethyl-1-[[4-[(4-phenylcyclohexyl)carbamoyl]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071764
4-(chloromethyl)-3,5-diethyl-1-[(4-ethylphenyl)methyl]pyrazole
CID 82699922
(1-benzyl-3,5-diethylpyrazol-4-yl)-pyrrolidin-1-ylmethanone
CID 42820297
2-[3,5-diethyl-1-[[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 123977746

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-diethylpyrazol-4-yl)methyl]-2-chloroacetamide?
The IUPAC name of N-[(1-benzyl-3,5-diethylpyrazol-4-yl)methyl]-2-chloroacetamide (CID 146094539) is N-[(1-benzyl-3,5-diethylpyrazol-4-yl)methyl]-2-chloroacetamide.
What is the SMILES notation for N-[(1-benzyl-3,5-diethylpyrazol-4-yl)methyl]-2-chloroacetamide?
The canonical SMILES for N-[(1-benzyl-3,5-diethylpyrazol-4-yl)methyl]-2-chloroacetamide is CCc1nn(Cc2ccccc2)c(CC)c1CNC(=O)CCl.
What is the InChIKey of N-[(1-benzyl-3,5-diethylpyrazol-4-yl)methyl]-2-chloroacetamide?
The InChIKey is SPRASKHIXCLCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O/c1-3-15-14(11-19-17(22)10-18)16(4-2)21(20-15)12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,19,22).
What are the key properties of N-[(1-benzyl-3,5-diethylpyrazol-4-yl)methyl]-2-chloroacetamide?
N-[(1-benzyl-3,5-diethylpyrazol-4-yl)methyl]-2-chloroacetamide has a molecular weight of 319.84 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-diethylpyrazol-4-yl)methyl]-2-chloroacetamide is sourced from PubChem (CID 146094539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).