1-ethyl-N-(4-hydroxy-5-methylhexan-3-yl)-3-(oxan-4-yl)pyrazole-4-carboxamide

C18H31N3O3 — CID 126815538

IUPAC1-ethyl-N-(4-hydroxy-5-methylhexan-3-yl)-3-(oxan-4-yl)pyrazole-4-carboxamide
SMILESCCC(NC(=O)c1cn(CC)nc1C1CCOCC1)C(O)C(C)C
InChIInChI=1S/C18H31N3O3/c1-5-15(17(22)12(3)4)19-18(23)14-11-21(6-2)20-16(14)13-7-9-24-10-8-13/h11-13,15,17,22H,5-10H2,1-4H3,(H,19,23)
InChIKeyQLRNSJGSKGOCFB-UHFFFAOYSA-N
MW337.46 g/mol
LogP2.32
Rot. Bonds7

About 1-ethyl-N-(4-hydroxy-5-methylhexan-3-yl)-3-(oxan-4-yl)pyrazole-4-carboxamide

1-ethyl-N-(4-hydroxy-5-methylhexan-3-yl)-3-(oxan-4-yl)pyrazole-4-carboxamide (PubChem CID 126815538) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-ethyl-N-(4-hydroxy-5-methylhexan-3-yl)-3-(oxan-4-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(4-hydroxy-5-methylhexan-3-yl)-3-(oxan-4-yl)pyrazole-4-carboxamide
PubChem CID126815538
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name1-ethyl-N-(4-hydroxy-5-methylhexan-3-yl)-3-(oxan-4-yl)pyrazole-4-carboxamide
SMILESCCC(NC(=O)c1cn(CC)nc1C1CCOCC1)C(O)C(C)C
InChIInChI=1S/C18H31N3O3/c1-5-15(17(22)12(3)4)19-18(23)14-11-21(6-2)20-16(14)13-7-9-24-10-8-13/h11-13,15,17,22H,5-10H2,1-4H3,(H,19,23)
InChIKeyQLRNSJGSKGOCFB-UHFFFAOYSA-N
XLogP2.32
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(4-hydroxy-5-methylhexan-3-yl)-3-(oxan-4-yl)pyrazole-4-carboxamide?
The IUPAC name of 1-ethyl-N-(4-hydroxy-5-methylhexan-3-yl)-3-(oxan-4-yl)pyrazole-4-carboxamide (CID 126815538) is 1-ethyl-N-(4-hydroxy-5-methylhexan-3-yl)-3-(oxan-4-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-ethyl-N-(4-hydroxy-5-methylhexan-3-yl)-3-(oxan-4-yl)pyrazole-4-carboxamide?
The canonical SMILES for 1-ethyl-N-(4-hydroxy-5-methylhexan-3-yl)-3-(oxan-4-yl)pyrazole-4-carboxamide is CCC(NC(=O)c1cn(CC)nc1C1CCOCC1)C(O)C(C)C.
What is the InChIKey of 1-ethyl-N-(4-hydroxy-5-methylhexan-3-yl)-3-(oxan-4-yl)pyrazole-4-carboxamide?
The InChIKey is QLRNSJGSKGOCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-5-15(17(22)12(3)4)19-18(23)14-11-21(6-2)20-16(14)13-7-9-24-10-8-13/h11-13,15,17,22H,5-10H2,1-4H3,(H,19,23).
What are the key properties of 1-ethyl-N-(4-hydroxy-5-methylhexan-3-yl)-3-(oxan-4-yl)pyrazole-4-carboxamide?
1-ethyl-N-(4-hydroxy-5-methylhexan-3-yl)-3-(oxan-4-yl)pyrazole-4-carboxamide has a molecular weight of 337.46 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(4-hydroxy-5-methylhexan-3-yl)-3-(oxan-4-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 126815538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).