N-(2-cyclopentylpyrazol-3-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C23H35N5O3+2 — CID 8871753

IUPACN-(2-cyclopentylpyrazol-3-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3ccnn3C3CCCC3)CC2)cc1OC
InChIInChI=1S/C23H33N5O3/c1-30-20-8-7-18(15-21(20)31-2)16-26-11-13-27(14-12-26)17-23(29)25-22-9-10-24-28(22)19-5-3-4-6-19/h7-10,15,19H,3-6,11-14,16-17H2,1-2H3,(H,25,29)/p+2
InChIKeyZTCJEKJJBPLAMH-UHFFFAOYSA-P
MW429.57 g/mol
LogP-0.06
Rot. Bonds8

About N-(2-cyclopentylpyrazol-3-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-(2-cyclopentylpyrazol-3-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8871753) has the molecular formula C23H35N5O3+2 and a molecular weight of 429.57 g/mol. Its IUPAC name is N-(2-cyclopentylpyrazol-3-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyclopentylpyrazol-3-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8871753
Molecular FormulaC23H35N5O3+2
Molecular Weight429.57 g/mol
Exact Mass429.27
IUPAC NameN-(2-cyclopentylpyrazol-3-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3ccnn3C3CCCC3)CC2)cc1OC
InChIInChI=1S/C23H33N5O3/c1-30-20-8-7-18(15-21(20)31-2)16-26-11-13-27(14-12-26)17-23(29)25-22-9-10-24-28(22)19-5-3-4-6-19/h7-10,15,19H,3-6,11-14,16-17H2,1-2H3,(H,25,29)/p+2
InChIKeyZTCJEKJJBPLAMH-UHFFFAOYSA-P
XLogP-0.06
TPSA74.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyclopentylpyrazol-3-yl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8855858
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-cyclopentylpyrazol-3-yl)acetamide
CID 11931815
N-(2-cyclopentylpyrazol-3-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 9328321
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 8721026
N-(2-cyclohexylpyrazol-3-yl)-3-(2-methoxyphenoxy)propanamide
CID 78772110
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11932459
N-(2-cyclopentylpyrazol-3-yl)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide
CID 86907916
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8871443
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-naphthalen-1-ylacetamide
CID 8721012
N-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8720958
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8721068
N-(2-cyclopentylpyrazol-3-yl)-3,4,5-trimethoxybenzamide
CID 8781434

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopentylpyrazol-3-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2-cyclopentylpyrazol-3-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8871753) is N-(2-cyclopentylpyrazol-3-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2-cyclopentylpyrazol-3-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2-cyclopentylpyrazol-3-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is COc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3ccnn3C3CCCC3)CC2)cc1OC.
What is the InChIKey of N-(2-cyclopentylpyrazol-3-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is ZTCJEKJJBPLAMH-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H33N5O3/c1-30-20-8-7-18(15-21(20)31-2)16-26-11-13-27(14-12-26)17-23(29)25-22-9-10-24-28(22)19-5-3-4-6-19/h7-10,15,19H,3-6,11-14,16-17H2,1-2H3,(H,25,29)/p+2.
What are the key properties of N-(2-cyclopentylpyrazol-3-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2-cyclopentylpyrazol-3-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 429.57 g/mol, XLogP of -0.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopentylpyrazol-3-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8871753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).