(1-methyl-3-propan-2-ylpyrazol-5-yl) hydrogen carbonate

C8H12N2O3 — CID 70480590

IUPAC(1-methyl-3-propan-2-ylpyrazol-5-yl) hydrogen carbonate
SMILESCC(C)c1cc(OC(=O)O)n(C)n1
InChIInChI=1S/C8H12N2O3/c1-5(2)6-4-7(10(3)9-6)13-8(11)12/h4-5H,1-3H3,(H,11,12)
InChIKeyGHEAUASQKPLWGR-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.60
Rot. Bonds2

About (1-methyl-3-propan-2-ylpyrazol-5-yl) hydrogen carbonate

(1-methyl-3-propan-2-ylpyrazol-5-yl) hydrogen carbonate (PubChem CID 70480590) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is (1-methyl-3-propan-2-ylpyrazol-5-yl) hydrogen carbonate.

Molecular Properties

Compound Name(1-methyl-3-propan-2-ylpyrazol-5-yl) hydrogen carbonate
PubChem CID70480590
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name(1-methyl-3-propan-2-ylpyrazol-5-yl) hydrogen carbonate
SMILESCC(C)c1cc(OC(=O)O)n(C)n1
InChIInChI=1S/C8H12N2O3/c1-5(2)6-4-7(10(3)9-6)13-8(11)12/h4-5H,1-3H3,(H,11,12)
InChIKeyGHEAUASQKPLWGR-UHFFFAOYSA-N
XLogP1.60
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-3-propan-2-ylpyrazol-5-yl) hydrogen carbonate?
The IUPAC name of (1-methyl-3-propan-2-ylpyrazol-5-yl) hydrogen carbonate (CID 70480590) is (1-methyl-3-propan-2-ylpyrazol-5-yl) hydrogen carbonate.
What is the SMILES notation for (1-methyl-3-propan-2-ylpyrazol-5-yl) hydrogen carbonate?
The canonical SMILES for (1-methyl-3-propan-2-ylpyrazol-5-yl) hydrogen carbonate is CC(C)c1cc(OC(=O)O)n(C)n1.
What is the InChIKey of (1-methyl-3-propan-2-ylpyrazol-5-yl) hydrogen carbonate?
The InChIKey is GHEAUASQKPLWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-5(2)6-4-7(10(3)9-6)13-8(11)12/h4-5H,1-3H3,(H,11,12).
What are the key properties of (1-methyl-3-propan-2-ylpyrazol-5-yl) hydrogen carbonate?
(1-methyl-3-propan-2-ylpyrazol-5-yl) hydrogen carbonate has a molecular weight of 184.19 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3-propan-2-ylpyrazol-5-yl) hydrogen carbonate is sourced from PubChem (CID 70480590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).