ethyl 5-propyl-1H-pyrazole-3-carboxylate

C9H14N2O2 — CID 7365260

IUPACethyl 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCC)n[nH]1
InChIInChI=1S/C9H14N2O2/c1-3-5-7-6-8(11-10-7)9(12)13-4-2/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeySUALHSUMUQQLJP-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.54
Rot. Bonds4

About ethyl 5-propyl-1H-pyrazole-3-carboxylate

ethyl 5-propyl-1H-pyrazole-3-carboxylate (PubChem CID 7365260) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 5-propyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-propyl-1H-pyrazole-3-carboxylate
PubChem CID7365260
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Nameethyl 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCC)n[nH]1
InChIInChI=1S/C9H14N2O2/c1-3-5-7-6-8(11-10-7)9(12)13-4-2/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeySUALHSUMUQQLJP-UHFFFAOYSA-N
XLogP1.54
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-propyl-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-propyl-1H-pyrazole-3-carboxylate (CID 7365260) is ethyl 5-propyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-propyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-propyl-1H-pyrazole-3-carboxylate is CCCc1cc(C(=O)OCC)n[nH]1.
What is the InChIKey of ethyl 5-propyl-1H-pyrazole-3-carboxylate?
The InChIKey is SUALHSUMUQQLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-5-7-6-8(11-10-7)9(12)13-4-2/h6H,3-5H2,1-2H3,(H,10,11).
What are the key properties of ethyl 5-propyl-1H-pyrazole-3-carboxylate?
ethyl 5-propyl-1H-pyrazole-3-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-propyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 7365260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).