1-methyl-4-[[2-(oxolan-3-yl)anilino]methyl]pyrazole-3-carboxylic acid

C16H19N3O3 — CID 167817704

IUPAC1-methyl-4-[[2-(oxolan-3-yl)anilino]methyl]pyrazole-3-carboxylic acid
SMILESCn1cc(CNc2ccccc2C2CCOC2)c(C(=O)O)n1
InChIInChI=1S/C16H19N3O3/c1-19-9-12(15(18-19)16(20)21)8-17-14-5-3-2-4-13(14)11-6-7-22-10-11/h2-5,9,11,17H,6-8,10H2,1H3,(H,20,21)
InChIKeyHNKFGVJCGWCZIM-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.23
Rot. Bonds5

About 1-methyl-4-[[2-(oxolan-3-yl)anilino]methyl]pyrazole-3-carboxylic acid

1-methyl-4-[[2-(oxolan-3-yl)anilino]methyl]pyrazole-3-carboxylic acid (PubChem CID 167817704) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-methyl-4-[[2-(oxolan-3-yl)anilino]methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[[2-(oxolan-3-yl)anilino]methyl]pyrazole-3-carboxylic acid
PubChem CID167817704
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name1-methyl-4-[[2-(oxolan-3-yl)anilino]methyl]pyrazole-3-carboxylic acid
SMILESCn1cc(CNc2ccccc2C2CCOC2)c(C(=O)O)n1
InChIInChI=1S/C16H19N3O3/c1-19-9-12(15(18-19)16(20)21)8-17-14-5-3-2-4-13(14)11-6-7-22-10-11/h2-5,9,11,17H,6-8,10H2,1H3,(H,20,21)
InChIKeyHNKFGVJCGWCZIM-UHFFFAOYSA-N
XLogP2.23
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[2-(oxolan-3-yl)anilino]methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-4-[[2-(oxolan-3-yl)anilino]methyl]pyrazole-3-carboxylic acid (CID 167817704) is 1-methyl-4-[[2-(oxolan-3-yl)anilino]methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[[2-(oxolan-3-yl)anilino]methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-[[2-(oxolan-3-yl)anilino]methyl]pyrazole-3-carboxylic acid is Cn1cc(CNc2ccccc2C2CCOC2)c(C(=O)O)n1.
What is the InChIKey of 1-methyl-4-[[2-(oxolan-3-yl)anilino]methyl]pyrazole-3-carboxylic acid?
The InChIKey is HNKFGVJCGWCZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-19-9-12(15(18-19)16(20)21)8-17-14-5-3-2-4-13(14)11-6-7-22-10-11/h2-5,9,11,17H,6-8,10H2,1H3,(H,20,21).
What are the key properties of 1-methyl-4-[[2-(oxolan-3-yl)anilino]methyl]pyrazole-3-carboxylic acid?
1-methyl-4-[[2-(oxolan-3-yl)anilino]methyl]pyrazole-3-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[2-(oxolan-3-yl)anilino]methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 167817704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).