[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-(4-propylpiperazin-4-ium-1-yl)methanone

C25H31N4O+ — CID 8006130

IUPAC[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-(4-propylpiperazin-4-ium-1-yl)methanone
SMILESCCC[NH+]1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccc(C)cc2)CC1
InChIInChI=1S/C25H30N4O/c1-3-13-27-14-16-28(17-15-27)25(30)23-19-29(18-21-7-5-4-6-8-21)26-24(23)22-11-9-20(2)10-12-22/h4-12,19H,3,13-18H2,1-2H3/p+1
InChIKeyWREKCHJTRCEVAX-UHFFFAOYSA-O
MW403.55 g/mol
LogP2.66
Rot. Bonds6

About [1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-(4-propylpiperazin-4-ium-1-yl)methanone

[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-(4-propylpiperazin-4-ium-1-yl)methanone (PubChem CID 8006130) has the molecular formula C25H31N4O+ and a molecular weight of 403.55 g/mol. Its IUPAC name is [1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-(4-propylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-(4-propylpiperazin-4-ium-1-yl)methanone
PubChem CID8006130
Molecular FormulaC25H31N4O+
Molecular Weight403.55 g/mol
Exact Mass403.25
IUPAC Name[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-(4-propylpiperazin-4-ium-1-yl)methanone
SMILESCCC[NH+]1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccc(C)cc2)CC1
InChIInChI=1S/C25H30N4O/c1-3-13-27-14-16-28(17-15-27)25(30)23-19-29(18-21-7-5-4-6-8-21)26-24(23)22-11-9-20(2)10-12-22/h4-12,19H,3,13-18H2,1-2H3/p+1
InChIKeyWREKCHJTRCEVAX-UHFFFAOYSA-O
XLogP2.66
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55849958
1-[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 134061676
(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone
CID 8891327
[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574853
2-[4-[1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-ethylacetamide
CID 36521915
[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119417240
[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400241
[1-(2-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone
CID 8893067
2-[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 33300296
[3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 56551223
[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55493749
2-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperazin-1-yl]propanamide
CID 86953684

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-(4-propylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of [1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-(4-propylpiperazin-4-ium-1-yl)methanone (CID 8006130) is [1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-(4-propylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for [1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-(4-propylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for [1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-(4-propylpiperazin-4-ium-1-yl)methanone is CCC[NH+]1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccc(C)cc2)CC1.
What is the InChIKey of [1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-(4-propylpiperazin-4-ium-1-yl)methanone?
The InChIKey is WREKCHJTRCEVAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H30N4O/c1-3-13-27-14-16-28(17-15-27)25(30)23-19-29(18-21-7-5-4-6-8-21)26-24(23)22-11-9-20(2)10-12-22/h4-12,19H,3,13-18H2,1-2H3/p+1.
What are the key properties of [1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-(4-propylpiperazin-4-ium-1-yl)methanone?
[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-(4-propylpiperazin-4-ium-1-yl)methanone has a molecular weight of 403.55 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-(4-propylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 8006130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).