propan-2-yl 1H-pyrazole-5-carboxylate

C7H10N2O2 — CID 14149250

IUPACpropan-2-yl 1H-pyrazole-5-carboxylate
SMILESCC(C)OC(=O)c1ccn[nH]1
InChIInChI=1S/C7H10N2O2/c1-5(2)11-7(10)6-3-4-8-9-6/h3-5H,1-2H3,(H,8,9)
InChIKeyCBQRTLFASQYWAJ-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.97
Rot. Bonds2

About propan-2-yl 1H-pyrazole-5-carboxylate

propan-2-yl 1H-pyrazole-5-carboxylate (PubChem CID 14149250) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is propan-2-yl 1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1H-pyrazole-5-carboxylate
PubChem CID14149250
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Namepropan-2-yl 1H-pyrazole-5-carboxylate
SMILESCC(C)OC(=O)c1ccn[nH]1
InChIInChI=1S/C7H10N2O2/c1-5(2)11-7(10)6-3-4-8-9-6/h3-5H,1-2H3,(H,8,9)
InChIKeyCBQRTLFASQYWAJ-UHFFFAOYSA-N
XLogP0.97
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1H-pyrazole-5-carboxylate?
The IUPAC name of propan-2-yl 1H-pyrazole-5-carboxylate (CID 14149250) is propan-2-yl 1H-pyrazole-5-carboxylate.
What is the SMILES notation for propan-2-yl 1H-pyrazole-5-carboxylate?
The canonical SMILES for propan-2-yl 1H-pyrazole-5-carboxylate is CC(C)OC(=O)c1ccn[nH]1.
What is the InChIKey of propan-2-yl 1H-pyrazole-5-carboxylate?
The InChIKey is CBQRTLFASQYWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-5(2)11-7(10)6-3-4-8-9-6/h3-5H,1-2H3,(H,8,9).
What are the key properties of propan-2-yl 1H-pyrazole-5-carboxylate?
propan-2-yl 1H-pyrazole-5-carboxylate has a molecular weight of 154.17 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1H-pyrazole-5-carboxylate is sourced from PubChem (CID 14149250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).