5-(propan-2-ylsulfanylmethyl)-1H-pyrazole-3-carboxylic acid

C8H12N2O2S — CID 117215986

IUPAC5-(propan-2-ylsulfanylmethyl)-1H-pyrazole-3-carboxylic acid
SMILESCC(C)SCc1cc(C(=O)O)n[nH]1
InChIInChI=1S/C8H12N2O2S/c1-5(2)13-4-6-3-7(8(11)12)10-9-6/h3,5H,4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyLRBVZEJHCKOHSZ-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.75
Rot. Bonds4

About 5-(propan-2-ylsulfanylmethyl)-1H-pyrazole-3-carboxylic acid

5-(propan-2-ylsulfanylmethyl)-1H-pyrazole-3-carboxylic acid (PubChem CID 117215986) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 5-(propan-2-ylsulfanylmethyl)-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(propan-2-ylsulfanylmethyl)-1H-pyrazole-3-carboxylic acid
PubChem CID117215986
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name5-(propan-2-ylsulfanylmethyl)-1H-pyrazole-3-carboxylic acid
SMILESCC(C)SCc1cc(C(=O)O)n[nH]1
InChIInChI=1S/C8H12N2O2S/c1-5(2)13-4-6-3-7(8(11)12)10-9-6/h3,5H,4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyLRBVZEJHCKOHSZ-UHFFFAOYSA-N
XLogP1.75
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(propan-2-ylsulfanylmethyl)-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-(propan-2-ylsulfanylmethyl)-1H-pyrazole-3-carboxylic acid (CID 117215986) is 5-(propan-2-ylsulfanylmethyl)-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(propan-2-ylsulfanylmethyl)-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(propan-2-ylsulfanylmethyl)-1H-pyrazole-3-carboxylic acid is CC(C)SCc1cc(C(=O)O)n[nH]1.
What is the InChIKey of 5-(propan-2-ylsulfanylmethyl)-1H-pyrazole-3-carboxylic acid?
The InChIKey is LRBVZEJHCKOHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-5(2)13-4-6-3-7(8(11)12)10-9-6/h3,5H,4H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 5-(propan-2-ylsulfanylmethyl)-1H-pyrazole-3-carboxylic acid?
5-(propan-2-ylsulfanylmethyl)-1H-pyrazole-3-carboxylic acid has a molecular weight of 200.26 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propan-2-ylsulfanylmethyl)-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 117215986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).