phenyl 1-(2-methoxyethyl)pyrazole-4-carboxylate

C13H14N2O3 — CID 58592595

IUPACphenyl 1-(2-methoxyethyl)pyrazole-4-carboxylate
SMILESCOCCn1cc(C(=O)Oc2ccccc2)cn1
InChIInChI=1S/C13H14N2O3/c1-17-8-7-15-10-11(9-14-15)13(16)18-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3
InChIKeyDTKOXHNVYIGYQB-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.75
Rot. Bonds5

About phenyl 1-(2-methoxyethyl)pyrazole-4-carboxylate

phenyl 1-(2-methoxyethyl)pyrazole-4-carboxylate (PubChem CID 58592595) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is phenyl 1-(2-methoxyethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namephenyl 1-(2-methoxyethyl)pyrazole-4-carboxylate
PubChem CID58592595
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namephenyl 1-(2-methoxyethyl)pyrazole-4-carboxylate
SMILESCOCCn1cc(C(=O)Oc2ccccc2)cn1
InChIInChI=1S/C13H14N2O3/c1-17-8-7-15-10-11(9-14-15)13(16)18-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3
InChIKeyDTKOXHNVYIGYQB-UHFFFAOYSA-N
XLogP1.75
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze phenyl 1-(2-methoxyethyl)pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-methylpyrazole-4-carbonyl)oxybenzoic acid
CID 95732758
[1-(2-methoxyethyl)pyrazol-4-yl] carbamate
CID 68570482
ethyl 1-[2-(3-aminophenoxy)ethyl]pyrazole-4-carboxylate
CID 81499102
1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone
CID 122240899
1-benzyl-N-(2-methoxyethyl)pyrazole-4-carboxamide
CID 27659405
1-(2-methoxyethyl)pyrazol-4-ol
CID 75466201
ethyl 1-[2-(4-aminophenoxy)ethyl]pyrazole-4-carboxylate
CID 81498880
[1-(2-methylpropyl)pyrazol-4-yl] benzoate
CID 167413942
(2R)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2-phenylacetic acid
CID 122037992
[4-(2-phenoxyethoxycarbonyl)phenyl] 4-(2-methoxyethoxy)benzoate
CID 17151540
1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone
CID 62728540
2-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide
CID 54878147

Frequently Asked Questions

What is the IUPAC name of phenyl 1-(2-methoxyethyl)pyrazole-4-carboxylate?
The IUPAC name of phenyl 1-(2-methoxyethyl)pyrazole-4-carboxylate (CID 58592595) is phenyl 1-(2-methoxyethyl)pyrazole-4-carboxylate.
What is the SMILES notation for phenyl 1-(2-methoxyethyl)pyrazole-4-carboxylate?
The canonical SMILES for phenyl 1-(2-methoxyethyl)pyrazole-4-carboxylate is COCCn1cc(C(=O)Oc2ccccc2)cn1.
What is the InChIKey of phenyl 1-(2-methoxyethyl)pyrazole-4-carboxylate?
The InChIKey is DTKOXHNVYIGYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-17-8-7-15-10-11(9-14-15)13(16)18-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3.
What are the key properties of phenyl 1-(2-methoxyethyl)pyrazole-4-carboxylate?
phenyl 1-(2-methoxyethyl)pyrazole-4-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1-(2-methoxyethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 58592595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).