methyl 2-[3-methyl-5-oxo-1-(3-phenylpropyl)-4H-pyrazol-4-yl]acetate

C16H20N2O3 — CID 63265878

IUPACmethyl 2-[3-methyl-5-oxo-1-(3-phenylpropyl)-4H-pyrazol-4-yl]acetate
SMILESCOC(=O)CC1C(=O)N(CCCc2ccccc2)N=C1C
InChIInChI=1S/C16H20N2O3/c1-12-14(11-15(19)21-2)16(20)18(17-12)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3
InChIKeyXTOUAGTVAOPYRS-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.02
Rot. Bonds6

About methyl 2-[3-methyl-5-oxo-1-(3-phenylpropyl)-4H-pyrazol-4-yl]acetate

methyl 2-[3-methyl-5-oxo-1-(3-phenylpropyl)-4H-pyrazol-4-yl]acetate (PubChem CID 63265878) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 2-[3-methyl-5-oxo-1-(3-phenylpropyl)-4H-pyrazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-methyl-5-oxo-1-(3-phenylpropyl)-4H-pyrazol-4-yl]acetate
PubChem CID63265878
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl 2-[3-methyl-5-oxo-1-(3-phenylpropyl)-4H-pyrazol-4-yl]acetate
SMILESCOC(=O)CC1C(=O)N(CCCc2ccccc2)N=C1C
InChIInChI=1S/C16H20N2O3/c1-12-14(11-15(19)21-2)16(20)18(17-12)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3
InChIKeyXTOUAGTVAOPYRS-UHFFFAOYSA-N
XLogP2.02
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methyl-5-oxo-1-(3-phenylpropyl)-4H-pyrazol-4-yl]acetate?
The IUPAC name of methyl 2-[3-methyl-5-oxo-1-(3-phenylpropyl)-4H-pyrazol-4-yl]acetate (CID 63265878) is methyl 2-[3-methyl-5-oxo-1-(3-phenylpropyl)-4H-pyrazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[3-methyl-5-oxo-1-(3-phenylpropyl)-4H-pyrazol-4-yl]acetate?
The canonical SMILES for methyl 2-[3-methyl-5-oxo-1-(3-phenylpropyl)-4H-pyrazol-4-yl]acetate is COC(=O)CC1C(=O)N(CCCc2ccccc2)N=C1C.
What is the InChIKey of methyl 2-[3-methyl-5-oxo-1-(3-phenylpropyl)-4H-pyrazol-4-yl]acetate?
The InChIKey is XTOUAGTVAOPYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12-14(11-15(19)21-2)16(20)18(17-12)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3.
What are the key properties of methyl 2-[3-methyl-5-oxo-1-(3-phenylpropyl)-4H-pyrazol-4-yl]acetate?
methyl 2-[3-methyl-5-oxo-1-(3-phenylpropyl)-4H-pyrazol-4-yl]acetate has a molecular weight of 288.35 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methyl-5-oxo-1-(3-phenylpropyl)-4H-pyrazol-4-yl]acetate is sourced from PubChem (CID 63265878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).