1-(3-methylbutyl)-3-(oxolan-3-yl)pyrazole-4-carboxylic acid

C13H20N2O3 — CID 113483564

IUPAC1-(3-methylbutyl)-3-(oxolan-3-yl)pyrazole-4-carboxylic acid
SMILESCC(C)CCn1cc(C(=O)O)c(C2CCOC2)n1
InChIInChI=1S/C13H20N2O3/c1-9(2)3-5-15-7-11(13(16)17)12(14-15)10-4-6-18-8-10/h7,9-10H,3-6,8H2,1-2H3,(H,16,17)
InChIKeySMMJSCYXRIAURV-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.13
Rot. Bonds5

About 1-(3-methylbutyl)-3-(oxolan-3-yl)pyrazole-4-carboxylic acid

1-(3-methylbutyl)-3-(oxolan-3-yl)pyrazole-4-carboxylic acid (PubChem CID 113483564) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-(oxolan-3-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-(oxolan-3-yl)pyrazole-4-carboxylic acid
PubChem CID113483564
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-(3-methylbutyl)-3-(oxolan-3-yl)pyrazole-4-carboxylic acid
SMILESCC(C)CCn1cc(C(=O)O)c(C2CCOC2)n1
InChIInChI=1S/C13H20N2O3/c1-9(2)3-5-15-7-11(13(16)17)12(14-15)10-4-6-18-8-10/h7,9-10H,3-6,8H2,1-2H3,(H,16,17)
InChIKeySMMJSCYXRIAURV-UHFFFAOYSA-N
XLogP2.13
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-(oxolan-3-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-methylbutyl)-3-(oxolan-3-yl)pyrazole-4-carboxylic acid (CID 113483564) is 1-(3-methylbutyl)-3-(oxolan-3-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-methylbutyl)-3-(oxolan-3-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-methylbutyl)-3-(oxolan-3-yl)pyrazole-4-carboxylic acid is CC(C)CCn1cc(C(=O)O)c(C2CCOC2)n1.
What is the InChIKey of 1-(3-methylbutyl)-3-(oxolan-3-yl)pyrazole-4-carboxylic acid?
The InChIKey is SMMJSCYXRIAURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9(2)3-5-15-7-11(13(16)17)12(14-15)10-4-6-18-8-10/h7,9-10H,3-6,8H2,1-2H3,(H,16,17).
What are the key properties of 1-(3-methylbutyl)-3-(oxolan-3-yl)pyrazole-4-carboxylic acid?
1-(3-methylbutyl)-3-(oxolan-3-yl)pyrazole-4-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-(oxolan-3-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 113483564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).