methyl 3-(2-ethyl-4-methoxy-3H-pyrazol-4-yl)-2-phenylpropanoate

C16H22N2O3 — CID 90970427

IUPACmethyl 3-(2-ethyl-4-methoxy-3H-pyrazol-4-yl)-2-phenylpropanoate
SMILESCCN1CC(CC(C(=O)OC)c2ccccc2)(OC)C=N1
InChIInChI=1S/C16H22N2O3/c1-4-18-12-16(21-3,11-17-18)10-14(15(19)20-2)13-8-6-5-7-9-13/h5-9,11,14H,4,10,12H2,1-3H3
InChIKeyQDGLSMKMAJBDCR-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.04
Rot. Bonds6

About methyl 3-(2-ethyl-4-methoxy-3H-pyrazol-4-yl)-2-phenylpropanoate

methyl 3-(2-ethyl-4-methoxy-3H-pyrazol-4-yl)-2-phenylpropanoate (PubChem CID 90970427) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 3-(2-ethyl-4-methoxy-3H-pyrazol-4-yl)-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-ethyl-4-methoxy-3H-pyrazol-4-yl)-2-phenylpropanoate
PubChem CID90970427
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 3-(2-ethyl-4-methoxy-3H-pyrazol-4-yl)-2-phenylpropanoate
SMILESCCN1CC(CC(C(=O)OC)c2ccccc2)(OC)C=N1
InChIInChI=1S/C16H22N2O3/c1-4-18-12-16(21-3,11-17-18)10-14(15(19)20-2)13-8-6-5-7-9-13/h5-9,11,14H,4,10,12H2,1-3H3
InChIKeyQDGLSMKMAJBDCR-UHFFFAOYSA-N
XLogP2.04
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethyl-4-methoxy-3H-pyrazol-4-yl)-2-phenylpropanoate?
The IUPAC name of methyl 3-(2-ethyl-4-methoxy-3H-pyrazol-4-yl)-2-phenylpropanoate (CID 90970427) is methyl 3-(2-ethyl-4-methoxy-3H-pyrazol-4-yl)-2-phenylpropanoate.
What is the SMILES notation for methyl 3-(2-ethyl-4-methoxy-3H-pyrazol-4-yl)-2-phenylpropanoate?
The canonical SMILES for methyl 3-(2-ethyl-4-methoxy-3H-pyrazol-4-yl)-2-phenylpropanoate is CCN1CC(CC(C(=O)OC)c2ccccc2)(OC)C=N1.
What is the InChIKey of methyl 3-(2-ethyl-4-methoxy-3H-pyrazol-4-yl)-2-phenylpropanoate?
The InChIKey is QDGLSMKMAJBDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-4-18-12-16(21-3,11-17-18)10-14(15(19)20-2)13-8-6-5-7-9-13/h5-9,11,14H,4,10,12H2,1-3H3.
What are the key properties of methyl 3-(2-ethyl-4-methoxy-3H-pyrazol-4-yl)-2-phenylpropanoate?
methyl 3-(2-ethyl-4-methoxy-3H-pyrazol-4-yl)-2-phenylpropanoate has a molecular weight of 290.36 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethyl-4-methoxy-3H-pyrazol-4-yl)-2-phenylpropanoate is sourced from PubChem (CID 90970427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).