(1-methylpyrazol-4-yl) hydrogen carbonate

C5H6N2O3 — CID 66632502

IUPAC(1-methylpyrazol-4-yl) hydrogen carbonate
SMILESCn1cc(OC(=O)O)cn1
InChIInChI=1S/C5H6N2O3/c1-7-3-4(2-6-7)10-5(8)9/h2-3H,1H3,(H,8,9)
InChIKeyDEJASHLEAJOEOB-UHFFFAOYSA-N
MW142.11 g/mol
LogP0.48
Rot. Bonds1

About (1-methylpyrazol-4-yl) hydrogen carbonate

(1-methylpyrazol-4-yl) hydrogen carbonate (PubChem CID 66632502) has the molecular formula C5H6N2O3 and a molecular weight of 142.11 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl) hydrogen carbonate.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl) hydrogen carbonate
PubChem CID66632502
Molecular FormulaC5H6N2O3
Molecular Weight142.11 g/mol
Exact Mass142.04
IUPAC Name(1-methylpyrazol-4-yl) hydrogen carbonate
SMILESCn1cc(OC(=O)O)cn1
InChIInChI=1S/C5H6N2O3/c1-7-3-4(2-6-7)10-5(8)9/h2-3H,1H3,(H,8,9)
InChIKeyDEJASHLEAJOEOB-UHFFFAOYSA-N
XLogP0.48
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl) hydrogen carbonate?
The IUPAC name of (1-methylpyrazol-4-yl) hydrogen carbonate (CID 66632502) is (1-methylpyrazol-4-yl) hydrogen carbonate.
What is the SMILES notation for (1-methylpyrazol-4-yl) hydrogen carbonate?
The canonical SMILES for (1-methylpyrazol-4-yl) hydrogen carbonate is Cn1cc(OC(=O)O)cn1.
What is the InChIKey of (1-methylpyrazol-4-yl) hydrogen carbonate?
The InChIKey is DEJASHLEAJOEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O3/c1-7-3-4(2-6-7)10-5(8)9/h2-3H,1H3,(H,8,9).
What are the key properties of (1-methylpyrazol-4-yl) hydrogen carbonate?
(1-methylpyrazol-4-yl) hydrogen carbonate has a molecular weight of 142.11 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl) hydrogen carbonate is sourced from PubChem (CID 66632502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).