(5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate

C11H10N2O3 — CID 175140326

IUPAC(5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate
SMILESCc1cc(OC(=O)O)n(-c2ccccc2)n1
InChIInChI=1S/C11H10N2O3/c1-8-7-10(16-11(14)15)13(12-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)
InChIKeySQMNJVSJNCNJOU-UHFFFAOYSA-N
MW218.21 g/mol
LogP2.24
Rot. Bonds2

About (5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate

(5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate (PubChem CID 175140326) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is (5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate.

Molecular Properties

Compound Name(5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate
PubChem CID175140326
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name(5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate
SMILESCc1cc(OC(=O)O)n(-c2ccccc2)n1
InChIInChI=1S/C11H10N2O3/c1-8-7-10(16-11(14)15)13(12-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)
InChIKeySQMNJVSJNCNJOU-UHFFFAOYSA-N
XLogP2.24
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate?
The IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate (CID 175140326) is (5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate.
What is the SMILES notation for (5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate?
The canonical SMILES for (5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate is Cc1cc(OC(=O)O)n(-c2ccccc2)n1.
What is the InChIKey of (5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate?
The InChIKey is SQMNJVSJNCNJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-8-7-10(16-11(14)15)13(12-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15).
What are the key properties of (5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate?
(5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate has a molecular weight of 218.21 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate is sourced from PubChem (CID 175140326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).