phenyl 1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate

C14H17N3O2 — CID 58592604

IUPACphenyl 1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate
SMILESCN(C)CCn1cc(C(=O)Oc2ccccc2)cn1
InChIInChI=1S/C14H17N3O2/c1-16(2)8-9-17-11-12(10-15-17)14(18)19-13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3
InChIKeyQZEVSJPEFCOPED-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.66
Rot. Bonds5

About phenyl 1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate

phenyl 1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate (PubChem CID 58592604) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is phenyl 1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namephenyl 1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate
PubChem CID58592604
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namephenyl 1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate
SMILESCN(C)CCn1cc(C(=O)Oc2ccccc2)cn1
InChIInChI=1S/C14H17N3O2/c1-16(2)8-9-17-11-12(10-15-17)14(18)19-13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3
InChIKeyQZEVSJPEFCOPED-UHFFFAOYSA-N
XLogP1.66
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate?
The IUPAC name of phenyl 1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate (CID 58592604) is phenyl 1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate.
What is the SMILES notation for phenyl 1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate?
The canonical SMILES for phenyl 1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate is CN(C)CCn1cc(C(=O)Oc2ccccc2)cn1.
What is the InChIKey of phenyl 1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate?
The InChIKey is QZEVSJPEFCOPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-16(2)8-9-17-11-12(10-15-17)14(18)19-13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of phenyl 1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate?
phenyl 1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 58592604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).