N-(2-cyclopentylpyrazol-3-yl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide

C22H31N4O3+ — CID 8855858

IUPACN-(2-cyclopentylpyrazol-3-yl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCOc1ccc([C@H]2CCC[NH+]2CC(=O)Nc2ccnn2C2CCCC2)c(OC)c1
InChIInChI=1S/C22H30N4O3/c1-28-17-9-10-18(20(14-17)29-2)19-8-5-13-25(19)15-22(27)24-21-11-12-23-26(21)16-6-3-4-7-16/h9-12,14,16,19H,3-8,13,15H2,1-2H3,(H,24,27)/p+1/t19-/m1/s1
InChIKeyVIWMTLMNKQLQBW-LJQANCHMSA-O
MW399.52 g/mol
LogP2.37
Rot. Bonds7

About N-(2-cyclopentylpyrazol-3-yl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide

N-(2-cyclopentylpyrazol-3-yl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide (PubChem CID 8855858) has the molecular formula C22H31N4O3+ and a molecular weight of 399.52 g/mol. Its IUPAC name is N-(2-cyclopentylpyrazol-3-yl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyclopentylpyrazol-3-yl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
PubChem CID8855858
Molecular FormulaC22H31N4O3+
Molecular Weight399.52 g/mol
Exact Mass399.24
IUPAC NameN-(2-cyclopentylpyrazol-3-yl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCOc1ccc([C@H]2CCC[NH+]2CC(=O)Nc2ccnn2C2CCCC2)c(OC)c1
InChIInChI=1S/C22H30N4O3/c1-28-17-9-10-18(20(14-17)29-2)19-8-5-13-25(19)15-22(27)24-21-11-12-23-26(21)16-6-3-4-7-16/h9-12,14,16,19H,3-8,13,15H2,1-2H3,(H,24,27)/p+1/t19-/m1/s1
InChIKeyVIWMTLMNKQLQBW-LJQANCHMSA-O
XLogP2.37
TPSA69.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate
CID 8856175
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8835014
N-(5-chloro-2-methoxyphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8853708
4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide
CID 8835136
N-(2-chlorophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8835046
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide
CID 8834988
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9267145
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium
CID 8845555
N-(2-cyclopentylpyrazol-3-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8871753
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8856752
methyl 3-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate
CID 8854593
N-(4-chloro-2-methylphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8854265

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopentylpyrazol-3-yl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-cyclopentylpyrazol-3-yl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide (CID 8855858) is N-(2-cyclopentylpyrazol-3-yl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-cyclopentylpyrazol-3-yl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-cyclopentylpyrazol-3-yl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide is COc1ccc([C@H]2CCC[NH+]2CC(=O)Nc2ccnn2C2CCCC2)c(OC)c1.
What is the InChIKey of N-(2-cyclopentylpyrazol-3-yl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is VIWMTLMNKQLQBW-LJQANCHMSA-O. The full InChI is InChI=1S/C22H30N4O3/c1-28-17-9-10-18(20(14-17)29-2)19-8-5-13-25(19)15-22(27)24-21-11-12-23-26(21)16-6-3-4-7-16/h9-12,14,16,19H,3-8,13,15H2,1-2H3,(H,24,27)/p+1/t19-/m1/s1.
What are the key properties of N-(2-cyclopentylpyrazol-3-yl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
N-(2-cyclopentylpyrazol-3-yl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 399.52 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopentylpyrazol-3-yl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8855858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).