(3-ethyl-1-phenylpyrazol-5-yl) 2-ethylhexanoate

C19H26N2O2 — CID 42726705

IUPAC(3-ethyl-1-phenylpyrazol-5-yl) 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1cc(CC)nn1-c1ccccc1
InChIInChI=1S/C19H26N2O2/c1-4-7-11-15(5-2)19(22)23-18-14-16(6-3)20-21(18)17-12-9-8-10-13-17/h8-10,12-15H,4-7,11H2,1-3H3
InChIKeyBMVFWGGKAAZFCL-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.56
Rot. Bonds8

About (3-ethyl-1-phenylpyrazol-5-yl) 2-ethylhexanoate

(3-ethyl-1-phenylpyrazol-5-yl) 2-ethylhexanoate (PubChem CID 42726705) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is (3-ethyl-1-phenylpyrazol-5-yl) 2-ethylhexanoate.

Molecular Properties

Compound Name(3-ethyl-1-phenylpyrazol-5-yl) 2-ethylhexanoate
PubChem CID42726705
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name(3-ethyl-1-phenylpyrazol-5-yl) 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1cc(CC)nn1-c1ccccc1
InChIInChI=1S/C19H26N2O2/c1-4-7-11-15(5-2)19(22)23-18-14-16(6-3)20-21(18)17-12-9-8-10-13-17/h8-10,12-15H,4-7,11H2,1-3H3
InChIKeyBMVFWGGKAAZFCL-UHFFFAOYSA-N
XLogP4.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1-phenylpyrazol-5-yl) 2-ethylhexanoate?
The IUPAC name of (3-ethyl-1-phenylpyrazol-5-yl) 2-ethylhexanoate (CID 42726705) is (3-ethyl-1-phenylpyrazol-5-yl) 2-ethylhexanoate.
What is the SMILES notation for (3-ethyl-1-phenylpyrazol-5-yl) 2-ethylhexanoate?
The canonical SMILES for (3-ethyl-1-phenylpyrazol-5-yl) 2-ethylhexanoate is CCCCC(CC)C(=O)Oc1cc(CC)nn1-c1ccccc1.
What is the InChIKey of (3-ethyl-1-phenylpyrazol-5-yl) 2-ethylhexanoate?
The InChIKey is BMVFWGGKAAZFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-4-7-11-15(5-2)19(22)23-18-14-16(6-3)20-21(18)17-12-9-8-10-13-17/h8-10,12-15H,4-7,11H2,1-3H3.
What are the key properties of (3-ethyl-1-phenylpyrazol-5-yl) 2-ethylhexanoate?
(3-ethyl-1-phenylpyrazol-5-yl) 2-ethylhexanoate has a molecular weight of 314.43 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1-phenylpyrazol-5-yl) 2-ethylhexanoate is sourced from PubChem (CID 42726705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).