2-chloro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-propylacetamide

C21H30ClN5O — CID 46078862

IUPAC2-chloro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-propylacetamide
SMILESCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(C)CC1)C(=O)CCl
InChIInChI=1S/C21H30ClN5O/c1-4-10-26(20(28)15-22)16-19-17(2)23-27(18-8-6-5-7-9-18)21(19)25-13-11-24(3)12-14-25/h5-9H,4,10-16H2,1-3H3
InChIKeyVHLRJLKJZQIYKS-UHFFFAOYSA-N
MW403.96 g/mol
LogP2.91
Rot. Bonds7

About 2-chloro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-propylacetamide

2-chloro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-propylacetamide (PubChem CID 46078862) has the molecular formula C21H30ClN5O and a molecular weight of 403.96 g/mol. Its IUPAC name is 2-chloro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-propylacetamide.

Molecular Properties

Compound Name2-chloro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-propylacetamide
PubChem CID46078862
Molecular FormulaC21H30ClN5O
Molecular Weight403.96 g/mol
Exact Mass403.21
IUPAC Name2-chloro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-propylacetamide
SMILESCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(C)CC1)C(=O)CCl
InChIInChI=1S/C21H30ClN5O/c1-4-10-26(20(28)15-22)16-19-17(2)23-27(18-8-6-5-7-9-18)21(19)25-13-11-24(3)12-14-25/h5-9H,4,10-16H2,1-3H3
InChIKeyVHLRJLKJZQIYKS-UHFFFAOYSA-N
XLogP2.91
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.96
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)acetamide
CID 46079437
ethyl 4-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-4-oxobutanoate
CID 46080373
2-bromo-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylbenzamide
CID 42876059
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide
CID 46078009
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylacetamide
CID 46079425
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylfuran-2-carboxamide
CID 42876655
2-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzamide
CID 42877724
1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methylphenyl)urea
CID 42877728
3-fluoro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 42877689
2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-nitro-N-propylbenzamide
CID 42876053
N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-phenylethyl)propan-1-amine
CID 42878126
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)heptanamide
CID 46078054

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-propylacetamide?
The IUPAC name of 2-chloro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-propylacetamide (CID 46078862) is 2-chloro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-propylacetamide.
What is the SMILES notation for 2-chloro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-propylacetamide?
The canonical SMILES for 2-chloro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-propylacetamide is CCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(C)CC1)C(=O)CCl.
What is the InChIKey of 2-chloro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-propylacetamide?
The InChIKey is VHLRJLKJZQIYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O/c1-4-10-26(20(28)15-22)16-19-17(2)23-27(18-8-6-5-7-9-18)21(19)25-13-11-24(3)12-14-25/h5-9H,4,10-16H2,1-3H3.
What are the key properties of 2-chloro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-propylacetamide?
2-chloro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-propylacetamide has a molecular weight of 403.96 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-propylacetamide is sourced from PubChem (CID 46078862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).