ethyl 2-[1-methyl-5-(4-oxoquinazolin-3-yl)pyrazol-4-yl]acetate

C16H16N4O3 — CID 3074666

IUPACethyl 2-[1-methyl-5-(4-oxoquinazolin-3-yl)pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1cnn(C)c1-n1cnc2ccccc2c1=O
InChIInChI=1S/C16H16N4O3/c1-3-23-14(21)8-11-9-18-19(2)15(11)20-10-17-13-7-5-4-6-12(13)16(20)22/h4-7,9-10H,3,8H2,1-2H3
InChIKeyYGILOHGSCPGHRS-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.22
Rot. Bonds4

About ethyl 2-[1-methyl-5-(4-oxoquinazolin-3-yl)pyrazol-4-yl]acetate

ethyl 2-[1-methyl-5-(4-oxoquinazolin-3-yl)pyrazol-4-yl]acetate (PubChem CID 3074666) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is ethyl 2-[1-methyl-5-(4-oxoquinazolin-3-yl)pyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-methyl-5-(4-oxoquinazolin-3-yl)pyrazol-4-yl]acetate
PubChem CID3074666
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Nameethyl 2-[1-methyl-5-(4-oxoquinazolin-3-yl)pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1cnn(C)c1-n1cnc2ccccc2c1=O
InChIInChI=1S/C16H16N4O3/c1-3-23-14(21)8-11-9-18-19(2)15(11)20-10-17-13-7-5-4-6-12(13)16(20)22/h4-7,9-10H,3,8H2,1-2H3
InChIKeyYGILOHGSCPGHRS-UHFFFAOYSA-N
XLogP1.22
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-methyl-5-(4-oxoquinazolin-3-yl)pyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[1-methyl-5-(4-oxoquinazolin-3-yl)pyrazol-4-yl]acetate (CID 3074666) is ethyl 2-[1-methyl-5-(4-oxoquinazolin-3-yl)pyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-methyl-5-(4-oxoquinazolin-3-yl)pyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-methyl-5-(4-oxoquinazolin-3-yl)pyrazol-4-yl]acetate is CCOC(=O)Cc1cnn(C)c1-n1cnc2ccccc2c1=O.
What is the InChIKey of ethyl 2-[1-methyl-5-(4-oxoquinazolin-3-yl)pyrazol-4-yl]acetate?
The InChIKey is YGILOHGSCPGHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-3-23-14(21)8-11-9-18-19(2)15(11)20-10-17-13-7-5-4-6-12(13)16(20)22/h4-7,9-10H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[1-methyl-5-(4-oxoquinazolin-3-yl)pyrazol-4-yl]acetate?
ethyl 2-[1-methyl-5-(4-oxoquinazolin-3-yl)pyrazol-4-yl]acetate has a molecular weight of 312.33 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-methyl-5-(4-oxoquinazolin-3-yl)pyrazol-4-yl]acetate is sourced from PubChem (CID 3074666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).