2-methyl-5-oxo-3-(phenoxymethyl)-1H-pyrazole-4-carboxamide

C12H13N3O3 — CID 155520669

IUPAC2-methyl-5-oxo-3-(phenoxymethyl)-1H-pyrazole-4-carboxamide
SMILESCn1[nH]c(=O)c(C(N)=O)c1COc1ccccc1
InChIInChI=1S/C12H13N3O3/c1-15-9(10(11(13)16)12(17)14-15)7-18-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,13,16)(H,14,17)
InChIKeyAQBWQUGKNGINFQ-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.39
Rot. Bonds4

About 2-methyl-5-oxo-3-(phenoxymethyl)-1H-pyrazole-4-carboxamide

2-methyl-5-oxo-3-(phenoxymethyl)-1H-pyrazole-4-carboxamide (PubChem CID 155520669) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-methyl-5-oxo-3-(phenoxymethyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name2-methyl-5-oxo-3-(phenoxymethyl)-1H-pyrazole-4-carboxamide
PubChem CID155520669
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-methyl-5-oxo-3-(phenoxymethyl)-1H-pyrazole-4-carboxamide
SMILESCn1[nH]c(=O)c(C(N)=O)c1COc1ccccc1
InChIInChI=1S/C12H13N3O3/c1-15-9(10(11(13)16)12(17)14-15)7-18-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,13,16)(H,14,17)
InChIKeyAQBWQUGKNGINFQ-UHFFFAOYSA-N
XLogP0.39
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-oxo-3-(phenoxymethyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of 2-methyl-5-oxo-3-(phenoxymethyl)-1H-pyrazole-4-carboxamide (CID 155520669) is 2-methyl-5-oxo-3-(phenoxymethyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 2-methyl-5-oxo-3-(phenoxymethyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 2-methyl-5-oxo-3-(phenoxymethyl)-1H-pyrazole-4-carboxamide is Cn1[nH]c(=O)c(C(N)=O)c1COc1ccccc1.
What is the InChIKey of 2-methyl-5-oxo-3-(phenoxymethyl)-1H-pyrazole-4-carboxamide?
The InChIKey is AQBWQUGKNGINFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-15-9(10(11(13)16)12(17)14-15)7-18-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,13,16)(H,14,17).
What are the key properties of 2-methyl-5-oxo-3-(phenoxymethyl)-1H-pyrazole-4-carboxamide?
2-methyl-5-oxo-3-(phenoxymethyl)-1H-pyrazole-4-carboxamide has a molecular weight of 247.25 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-oxo-3-(phenoxymethyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 155520669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).