2-cyclopentyl-2-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methoxy-3-oxopropanoic acid

C15H22N2O4 — CID 103974708

IUPAC2-cyclopentyl-2-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(Cc1cc(C)nn1C)(C(=O)O)C1CCCC1
InChIInChI=1S/C15H22N2O4/c1-10-8-12(17(2)16-10)9-15(13(18)19,14(20)21-3)11-6-4-5-7-11/h8,11H,4-7,9H2,1-3H3,(H,18,19)
InChIKeyUCNZHKMNFVFXAD-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.71
Rot. Bonds5

About 2-cyclopentyl-2-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methoxy-3-oxopropanoic acid

2-cyclopentyl-2-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methoxy-3-oxopropanoic acid (PubChem CID 103974708) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-cyclopentyl-2-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-cyclopentyl-2-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methoxy-3-oxopropanoic acid
PubChem CID103974708
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-cyclopentyl-2-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(Cc1cc(C)nn1C)(C(=O)O)C1CCCC1
InChIInChI=1S/C15H22N2O4/c1-10-8-12(17(2)16-10)9-15(13(18)19,14(20)21-3)11-6-4-5-7-11/h8,11H,4-7,9H2,1-3H3,(H,18,19)
InChIKeyUCNZHKMNFVFXAD-UHFFFAOYSA-N
XLogP1.71
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(1R)-2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethyl]propanedioate
CID 154618001
Diethyl 2-[2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethyl]propanedioate
CID 155024464
(3R)-2-ethoxycarbonyl-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoic acid
CID 155046788
3-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]butanoic acid
CID 83389352
3-(1,3-dimethyl-1H-pyrazol-5-yl)-4,4,4-trifluorobutanoic acid
CID 83919051
2-methyl-3-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoic acid
CID 84699259
2-Methyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanoic acid
CID 105497423
3-(1,5-dimethyl-1H-pyrazol-3-yl)-4,4-difluorobutanoic acid
CID 165633376
rac-(1R,3R)-2,2-dimethyl-3-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]cyclopropane-1-carboxylic acid
CID 165641316
2,2-dimethyl-3-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]cyclopropane-1-carboxylic acid
CID 165666446
3-(1,5-dimethyl-1H-pyrazol-3-yl)-4,4,4-trifluorobutanoic acid
CID 165674589
3-(1,3-dimethyl-1H-pyrazol-5-yl)-4,4-difluorobutanoic acid
CID 165703324

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methoxy-3-oxopropanoic acid?
The IUPAC name of 2-cyclopentyl-2-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methoxy-3-oxopropanoic acid (CID 103974708) is 2-cyclopentyl-2-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-cyclopentyl-2-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methoxy-3-oxopropanoic acid?
The canonical SMILES for 2-cyclopentyl-2-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methoxy-3-oxopropanoic acid is COC(=O)C(Cc1cc(C)nn1C)(C(=O)O)C1CCCC1.
What is the InChIKey of 2-cyclopentyl-2-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methoxy-3-oxopropanoic acid?
The InChIKey is UCNZHKMNFVFXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10-8-12(17(2)16-10)9-15(13(18)19,14(20)21-3)11-6-4-5-7-11/h8,11H,4-7,9H2,1-3H3,(H,18,19).
What are the key properties of 2-cyclopentyl-2-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methoxy-3-oxopropanoic acid?
2-cyclopentyl-2-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methoxy-3-oxopropanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methoxy-3-oxopropanoic acid is sourced from PubChem (CID 103974708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).