N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylhexanamide

C17H22ClN3O — CID 86968262

IUPACN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylhexanamide
SMILESCCCC(C)CC(=O)NCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H22ClN3O/c1-3-4-13(2)9-17(22)19-10-14-11-20-21(12-14)16-7-5-15(18)6-8-16/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,19,22)
InChIKeyNHYUYTIWPUADPM-UHFFFAOYSA-N
MW319.84 g/mol
LogP3.97
Rot. Bonds7

About N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylhexanamide

N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylhexanamide (PubChem CID 86968262) has the molecular formula C17H22ClN3O and a molecular weight of 319.84 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylhexanamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylhexanamide
PubChem CID86968262
Molecular FormulaC17H22ClN3O
Molecular Weight319.84 g/mol
Exact Mass319.15
IUPAC NameN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylhexanamide
SMILESCCCC(C)CC(=O)NCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H22ClN3O/c1-3-4-13(2)9-17(22)19-10-14-11-20-21(12-14)16-7-5-15(18)6-8-16/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,19,22)
InChIKeyNHYUYTIWPUADPM-UHFFFAOYSA-N
XLogP3.97
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 ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenyl)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-oxobutanamide
CID 86968466
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 86968301
3-(ethylamino)-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
CID 62838193
4-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-3-methylbutan-1-ol
CID 111469646
3-amino-N-[(1-phenylpyrazol-4-yl)methyl]butanamide;hydrochloride
CID 119699560
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111581092
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-phenoxybutanamide
CID 86968573
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[1-(dimethylamino)-4-methylpentan-2-yl]urea
CID 86970383
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 86968649
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 86970075
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-ethoxypyridine-3-carboxamide
CID 86968541
3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-cyclohexyl-1-ethylurea
CID 86970448

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylhexanamide?
The IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylhexanamide (CID 86968262) is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylhexanamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylhexanamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylhexanamide is CCCC(C)CC(=O)NCc1cnn(-c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylhexanamide?
The InChIKey is NHYUYTIWPUADPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O/c1-3-4-13(2)9-17(22)19-10-14-11-20-21(12-14)16-7-5-15(18)6-8-16/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,19,22).
What are the key properties of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylhexanamide?
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylhexanamide has a molecular weight of 319.84 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylhexanamide is sourced from PubChem (CID 86968262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).