ethyl 5-(4-methylpentyl)-1H-pyrazole-3-carboxylate

C12H20N2O2 — CID 57435074

IUPACethyl 5-(4-methylpentyl)-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(CCCC(C)C)[nH]n1
InChIInChI=1S/C12H20N2O2/c1-4-16-12(15)11-8-10(13-14-11)7-5-6-9(2)3/h8-9H,4-7H2,1-3H3,(H,13,14)
InChIKeyFXCXFZGEWCHZFN-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.57
Rot. Bonds6

About ethyl 5-(4-methylpentyl)-1H-pyrazole-3-carboxylate

ethyl 5-(4-methylpentyl)-1H-pyrazole-3-carboxylate (PubChem CID 57435074) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 5-(4-methylpentyl)-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methylpentyl)-1H-pyrazole-3-carboxylate
PubChem CID57435074
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nameethyl 5-(4-methylpentyl)-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(CCCC(C)C)[nH]n1
InChIInChI=1S/C12H20N2O2/c1-4-16-12(15)11-8-10(13-14-11)7-5-6-9(2)3/h8-9H,4-7H2,1-3H3,(H,13,14)
InChIKeyFXCXFZGEWCHZFN-UHFFFAOYSA-N
XLogP2.57
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methylpentyl)-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-methylpentyl)-1H-pyrazole-3-carboxylate (CID 57435074) is ethyl 5-(4-methylpentyl)-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-methylpentyl)-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-methylpentyl)-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(CCCC(C)C)[nH]n1.
What is the InChIKey of ethyl 5-(4-methylpentyl)-1H-pyrazole-3-carboxylate?
The InChIKey is FXCXFZGEWCHZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-4-16-12(15)11-8-10(13-14-11)7-5-6-9(2)3/h8-9H,4-7H2,1-3H3,(H,13,14).
What are the key properties of ethyl 5-(4-methylpentyl)-1H-pyrazole-3-carboxylate?
ethyl 5-(4-methylpentyl)-1H-pyrazole-3-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methylpentyl)-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 57435074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).