dimethyl 2-[(1-cyclopentylpyrazol-3-yl)methyl]propanedioate

C14H20N2O4 — CID 103972375

IUPACdimethyl 2-[(1-cyclopentylpyrazol-3-yl)methyl]propanedioate
SMILESCOC(=O)C(Cc1ccn(C2CCCC2)n1)C(=O)OC
InChIInChI=1S/C14H20N2O4/c1-19-13(17)12(14(18)20-2)9-10-7-8-16(15-10)11-5-3-4-6-11/h7-8,11-12H,3-6,9H2,1-2H3
InChIKeyPMSAEBDXSDUXHH-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.50
Rot. Bonds5

About dimethyl 2-[(1-cyclopentylpyrazol-3-yl)methyl]propanedioate

dimethyl 2-[(1-cyclopentylpyrazol-3-yl)methyl]propanedioate (PubChem CID 103972375) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is dimethyl 2-[(1-cyclopentylpyrazol-3-yl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1-cyclopentylpyrazol-3-yl)methyl]propanedioate
PubChem CID103972375
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namedimethyl 2-[(1-cyclopentylpyrazol-3-yl)methyl]propanedioate
SMILESCOC(=O)C(Cc1ccn(C2CCCC2)n1)C(=O)OC
InChIInChI=1S/C14H20N2O4/c1-19-13(17)12(14(18)20-2)9-10-7-8-16(15-10)11-5-3-4-6-11/h7-8,11-12H,3-6,9H2,1-2H3
InChIKeyPMSAEBDXSDUXHH-UHFFFAOYSA-N
XLogP1.50
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(1-cyclohexylpyrazol-3-yl)methylamino]propanoate
CID 64800870
methyl 2-chloro-3-[(1-cyclopentylpyrazol-3-yl)methylamino]propanoate
CID 103491885
(2S)-2-amino-3-(1-cyclohexylpyrazol-3-yl)propanoic acid
CID 106702721
4-(1-cyclohexylpyrazol-3-yl)-3-methylbutan-2-one
CID 64784583
1-(1-cyclopentylpyrazol-3-yl)-3-methoxy-4-methylpentan-2-amine
CID 116719628
[3-(1-cyclopentylpyrazol-3-yl)-1-cyclopropyl-1-methoxypropan-2-yl]hydrazine
CID 105272726
1-(1-cyclohexylpyrazol-3-yl)-3-methoxypropan-2-amine
CID 64779791
1-(1-cyclohexylpyrazol-3-yl)-3-methoxybutan-2-ol
CID 79616778
3-[(1-cyclopentylpyrazol-3-yl)methyl]pentan-2-one
CID 64784585
3-(1-cyclopentylpyrazol-3-yl)-2-fluoropropan-1-amine
CID 112562613
1-(1-cyclopentylpyrazol-3-yl)butan-2-amine
CID 64785877
3-[(1-cyclopentylpyrazol-3-yl)methylamino]butanamide
CID 113349012

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1-cyclopentylpyrazol-3-yl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(1-cyclopentylpyrazol-3-yl)methyl]propanedioate (CID 103972375) is dimethyl 2-[(1-cyclopentylpyrazol-3-yl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1-cyclopentylpyrazol-3-yl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1-cyclopentylpyrazol-3-yl)methyl]propanedioate is COC(=O)C(Cc1ccn(C2CCCC2)n1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(1-cyclopentylpyrazol-3-yl)methyl]propanedioate?
The InChIKey is PMSAEBDXSDUXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-19-13(17)12(14(18)20-2)9-10-7-8-16(15-10)11-5-3-4-6-11/h7-8,11-12H,3-6,9H2,1-2H3.
What are the key properties of dimethyl 2-[(1-cyclopentylpyrazol-3-yl)methyl]propanedioate?
dimethyl 2-[(1-cyclopentylpyrazol-3-yl)methyl]propanedioate has a molecular weight of 280.32 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1-cyclopentylpyrazol-3-yl)methyl]propanedioate is sourced from PubChem (CID 103972375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).