3-tert-butyl-5-methyl-3,4-dihydropyrazole-5-carboxylic acid

C9H16N2O2 — CID 90939259

IUPAC3-tert-butyl-5-methyl-3,4-dihydropyrazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(C(C)(C)C)N=N1
InChIInChI=1S/C9H16N2O2/c1-8(2,3)6-5-9(4,7(12)13)11-10-6/h6H,5H2,1-4H3,(H,12,13)
InChIKeyWWLGCTZYVCOUJQ-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.10
Rot. Bonds1

About 3-tert-butyl-5-methyl-3,4-dihydropyrazole-5-carboxylic acid

3-tert-butyl-5-methyl-3,4-dihydropyrazole-5-carboxylic acid (PubChem CID 90939259) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-tert-butyl-5-methyl-3,4-dihydropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-5-methyl-3,4-dihydropyrazole-5-carboxylic acid
PubChem CID90939259
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name3-tert-butyl-5-methyl-3,4-dihydropyrazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(C(C)(C)C)N=N1
InChIInChI=1S/C9H16N2O2/c1-8(2,3)6-5-9(4,7(12)13)11-10-6/h6H,5H2,1-4H3,(H,12,13)
InChIKeyWWLGCTZYVCOUJQ-UHFFFAOYSA-N
XLogP2.10
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-methyl-3,4-dihydropyrazole-5-carboxylic acid?
The IUPAC name of 3-tert-butyl-5-methyl-3,4-dihydropyrazole-5-carboxylic acid (CID 90939259) is 3-tert-butyl-5-methyl-3,4-dihydropyrazole-5-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-5-methyl-3,4-dihydropyrazole-5-carboxylic acid?
The canonical SMILES for 3-tert-butyl-5-methyl-3,4-dihydropyrazole-5-carboxylic acid is CC1(C(=O)O)CC(C(C)(C)C)N=N1.
What is the InChIKey of 3-tert-butyl-5-methyl-3,4-dihydropyrazole-5-carboxylic acid?
The InChIKey is WWLGCTZYVCOUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-8(2,3)6-5-9(4,7(12)13)11-10-6/h6H,5H2,1-4H3,(H,12,13).
What are the key properties of 3-tert-butyl-5-methyl-3,4-dihydropyrazole-5-carboxylic acid?
3-tert-butyl-5-methyl-3,4-dihydropyrazole-5-carboxylic acid has a molecular weight of 184.24 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-methyl-3,4-dihydropyrazole-5-carboxylic acid is sourced from PubChem (CID 90939259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).