2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-3-cyclopropylpropanoic acid

C29H41N3O2 — CID 142033806

IUPAC2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-3-cyclopropylpropanoic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(CC2CCC(C(CC3CC3)C(=O)O)C2)CC1
InChIInChI=1S/C29H41N3O2/c1-2-32-28(19-26(30-32)17-21-6-4-3-5-7-21)24-12-14-31(15-13-24)20-23-10-11-25(16-23)27(29(33)34)18-22-8-9-22/h3-7,19,22-25,27H,2,8-18,20H2,1H3,(H,33,34)
InChIKeyCYTWLQQZZZTUJM-UHFFFAOYSA-N
MW463.67 g/mol
LogP5.59
Rot. Bonds10

About 2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-3-cyclopropylpropanoic acid

2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-3-cyclopropylpropanoic acid (PubChem CID 142033806) has the molecular formula C29H41N3O2 and a molecular weight of 463.67 g/mol. Its IUPAC name is 2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-3-cyclopropylpropanoic acid
PubChem CID142033806
Molecular FormulaC29H41N3O2
Molecular Weight463.67 g/mol
Exact Mass463.32
IUPAC Name2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-3-cyclopropylpropanoic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(CC2CCC(C(CC3CC3)C(=O)O)C2)CC1
InChIInChI=1S/C29H41N3O2/c1-2-32-28(19-26(30-32)17-21-6-4-3-5-7-21)24-12-14-31(15-13-24)20-23-10-11-25(16-23)27(29(33)34)18-22-8-9-22/h3-7,19,22-25,27H,2,8-18,20H2,1H3,(H,33,34)
InChIKeyCYTWLQQZZZTUJM-UHFFFAOYSA-N
XLogP5.59
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-3-cyclopropylpropanoic acid with MolForge

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Related Compounds

2-[3-[[4-(5-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]-3-cyclopropylpropanoic acid
CID 142033765
N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene
CID 142032939
(3S)-2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclobutylbutanoic acid
CID 142020981
4-(3-benzyl-1-ethylpyrazol-5-yl)-1-ethylpiperidine
CID 142020526
3-cyclobutyl-2-[[3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]cyclopentyl]amino]propanoic acid
CID 142033398
3-cyclopropyl-2-[(4S)-3-[[4-[1-ethyl-3-[(4-propan-2-ylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid
CID 142033756
(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid
CID 516363
(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 5481119
2-[3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
CID 142020698
2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid
CID 59076705
(2R,3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid
CID 59076726
3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
CID 20664134

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-3-cyclopropylpropanoic acid (CID 142033806) is 2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-3-cyclopropylpropanoic acid is CCn1nc(Cc2ccccc2)cc1C1CCN(CC2CCC(C(CC3CC3)C(=O)O)C2)CC1.
What is the InChIKey of 2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-3-cyclopropylpropanoic acid?
The InChIKey is CYTWLQQZZZTUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O2/c1-2-32-28(19-26(30-32)17-21-6-4-3-5-7-21)24-12-14-31(15-13-24)20-23-10-11-25(16-23)27(29(33)34)18-22-8-9-22/h3-7,19,22-25,27H,2,8-18,20H2,1H3,(H,33,34).
What are the key properties of 2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-3-cyclopropylpropanoic acid?
2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-3-cyclopropylpropanoic acid has a molecular weight of 463.67 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 142033806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).