benzyl 1H-pyrazole-4-carboxylate

C11H10N2O2 — CID 68910199

IUPACbenzyl 1H-pyrazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1cn[nH]c1
InChIInChI=1S/C11H10N2O2/c14-11(10-6-12-13-7-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)
InChIKeyOZQCSFKTURXPAA-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.77
Rot. Bonds3

About benzyl 1H-pyrazole-4-carboxylate

benzyl 1H-pyrazole-4-carboxylate (PubChem CID 68910199) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is benzyl 1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1H-pyrazole-4-carboxylate
PubChem CID68910199
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Namebenzyl 1H-pyrazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1cn[nH]c1
InChIInChI=1S/C11H10N2O2/c14-11(10-6-12-13-7-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)
InChIKeyOZQCSFKTURXPAA-UHFFFAOYSA-N
XLogP1.77
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 1H-pyrazole-4-carboxylate?
The IUPAC name of benzyl 1H-pyrazole-4-carboxylate (CID 68910199) is benzyl 1H-pyrazole-4-carboxylate.
What is the SMILES notation for benzyl 1H-pyrazole-4-carboxylate?
The canonical SMILES for benzyl 1H-pyrazole-4-carboxylate is O=C(OCc1ccccc1)c1cn[nH]c1.
What is the InChIKey of benzyl 1H-pyrazole-4-carboxylate?
The InChIKey is OZQCSFKTURXPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c14-11(10-6-12-13-7-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13).
What are the key properties of benzyl 1H-pyrazole-4-carboxylate?
benzyl 1H-pyrazole-4-carboxylate has a molecular weight of 202.21 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1H-pyrazole-4-carboxylate is sourced from PubChem (CID 68910199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).