3-methyl-1-propan-2-yl-4-propan-2-yloxypyrazole-5-carboxylic acid

C11H18N2O3 — CID 19391213

IUPAC3-methyl-1-propan-2-yl-4-propan-2-yloxypyrazole-5-carboxylic acid
SMILESCc1nn(C(C)C)c(C(=O)O)c1OC(C)C
InChIInChI=1S/C11H18N2O3/c1-6(2)13-9(11(14)15)10(8(5)12-13)16-7(3)4/h6-7H,1-5H3,(H,14,15)
InChIKeyNTCSKGONQSEHHF-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.26
Rot. Bonds4

About 3-methyl-1-propan-2-yl-4-propan-2-yloxypyrazole-5-carboxylic acid

3-methyl-1-propan-2-yl-4-propan-2-yloxypyrazole-5-carboxylic acid (PubChem CID 19391213) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-methyl-1-propan-2-yl-4-propan-2-yloxypyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-propan-2-yl-4-propan-2-yloxypyrazole-5-carboxylic acid
PubChem CID19391213
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name3-methyl-1-propan-2-yl-4-propan-2-yloxypyrazole-5-carboxylic acid
SMILESCc1nn(C(C)C)c(C(=O)O)c1OC(C)C
InChIInChI=1S/C11H18N2O3/c1-6(2)13-9(11(14)15)10(8(5)12-13)16-7(3)4/h6-7H,1-5H3,(H,14,15)
InChIKeyNTCSKGONQSEHHF-UHFFFAOYSA-N
XLogP2.26
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-propan-2-yl-4-propan-2-yloxypyrazole-5-carboxylic acid?
The IUPAC name of 3-methyl-1-propan-2-yl-4-propan-2-yloxypyrazole-5-carboxylic acid (CID 19391213) is 3-methyl-1-propan-2-yl-4-propan-2-yloxypyrazole-5-carboxylic acid.
What is the SMILES notation for 3-methyl-1-propan-2-yl-4-propan-2-yloxypyrazole-5-carboxylic acid?
The canonical SMILES for 3-methyl-1-propan-2-yl-4-propan-2-yloxypyrazole-5-carboxylic acid is Cc1nn(C(C)C)c(C(=O)O)c1OC(C)C.
What is the InChIKey of 3-methyl-1-propan-2-yl-4-propan-2-yloxypyrazole-5-carboxylic acid?
The InChIKey is NTCSKGONQSEHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-6(2)13-9(11(14)15)10(8(5)12-13)16-7(3)4/h6-7H,1-5H3,(H,14,15).
What are the key properties of 3-methyl-1-propan-2-yl-4-propan-2-yloxypyrazole-5-carboxylic acid?
3-methyl-1-propan-2-yl-4-propan-2-yloxypyrazole-5-carboxylic acid has a molecular weight of 226.28 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propan-2-yl-4-propan-2-yloxypyrazole-5-carboxylic acid is sourced from PubChem (CID 19391213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).