3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxylic acid

C12H18N2O3 — CID 103135255

IUPAC3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxylic acid
SMILESCc1nn(CC2CCC(C)O2)c(C)c1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-7-4-5-10(17-7)6-14-9(3)11(12(15)16)8(2)13-14/h7,10H,4-6H2,1-3H3,(H,15,16)
InChIKeyWWHIRCRNVWTVQE-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.77
Rot. Bonds3

About 3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxylic acid

3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxylic acid (PubChem CID 103135255) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxylic acid
PubChem CID103135255
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxylic acid
SMILESCc1nn(CC2CCC(C)O2)c(C)c1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-7-4-5-10(17-7)6-14-9(3)11(12(15)16)8(2)13-14/h7,10H,4-6H2,1-3H3,(H,15,16)
InChIKeyWWHIRCRNVWTVQE-UHFFFAOYSA-N
XLogP1.77
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxylic acid (CID 103135255) is 3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxylic acid is Cc1nn(CC2CCC(C)O2)c(C)c1C(=O)O.
What is the InChIKey of 3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxylic acid?
The InChIKey is WWHIRCRNVWTVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-7-4-5-10(17-7)6-14-9(3)11(12(15)16)8(2)13-14/h7,10H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxylic acid?
3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 103135255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).