N-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-2-ethylpyrazole-3-carboxamide

C15H25N3O2 — CID 128999502

IUPACN-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C
InChIInChI=1S/C15H25N3O2/c1-5-18-12(6-8-17-18)14(19)16-10-11-7-9-20-13(11)15(2,3)4/h6,8,11,13H,5,7,9-10H2,1-4H3,(H,16,19)/t11-,13+/m1/s1
InChIKeyKXHWKIJALSKUGL-YPMHNXCESA-N
MW279.38 g/mol
LogP2.08
Rot. Bonds4

About N-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-2-ethylpyrazole-3-carboxamide

N-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 128999502) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is N-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-2-ethylpyrazole-3-carboxamide
PubChem CID128999502
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC NameN-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C
InChIInChI=1S/C15H25N3O2/c1-5-18-12(6-8-17-18)14(19)16-10-11-7-9-20-13(11)15(2,3)4/h6,8,11,13H,5,7,9-10H2,1-4H3,(H,16,19)/t11-,13+/m1/s1
InChIKeyKXHWKIJALSKUGL-YPMHNXCESA-N
XLogP2.08
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-2-ethylpyrazole-3-carboxamide (CID 128999502) is N-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C.
What is the InChIKey of N-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is KXHWKIJALSKUGL-YPMHNXCESA-N. The full InChI is InChI=1S/C15H25N3O2/c1-5-18-12(6-8-17-18)14(19)16-10-11-7-9-20-13(11)15(2,3)4/h6,8,11,13H,5,7,9-10H2,1-4H3,(H,16,19)/t11-,13+/m1/s1.
What are the key properties of N-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-2-ethylpyrazole-3-carboxamide?
N-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 279.38 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 128999502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).