1-tert-butyl-N-[2-hydroxy-2-(oxan-4-yl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide

C18H31N3O3 — CID 56793726

IUPAC1-tert-butyl-N-[2-hydroxy-2-(oxan-4-yl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)NCC(O)C2CCOCC2)nn1C(C)(C)C
InChIInChI=1S/C18H31N3O3/c1-12(2)15-10-14(20-21(15)18(3,4)5)17(23)19-11-16(22)13-6-8-24-9-7-13/h10,12-13,16,22H,6-9,11H2,1-5H3,(H,19,23)
InChIKeyYZCWSDNDWIFJFO-UHFFFAOYSA-N
MW337.46 g/mol
LogP2.28
Rot. Bonds5

About 1-tert-butyl-N-[2-hydroxy-2-(oxan-4-yl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide

1-tert-butyl-N-[2-hydroxy-2-(oxan-4-yl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide (PubChem CID 56793726) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-tert-butyl-N-[2-hydroxy-2-(oxan-4-yl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[2-hydroxy-2-(oxan-4-yl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide
PubChem CID56793726
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name1-tert-butyl-N-[2-hydroxy-2-(oxan-4-yl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)NCC(O)C2CCOCC2)nn1C(C)(C)C
InChIInChI=1S/C18H31N3O3/c1-12(2)15-10-14(20-21(15)18(3,4)5)17(23)19-11-16(22)13-6-8-24-9-7-13/h10,12-13,16,22H,6-9,11H2,1-5H3,(H,19,23)
InChIKeyYZCWSDNDWIFJFO-UHFFFAOYSA-N
XLogP2.28
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[2-hydroxy-2-(oxan-4-yl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[2-hydroxy-2-(oxan-4-yl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide (CID 56793726) is 1-tert-butyl-N-[2-hydroxy-2-(oxan-4-yl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[2-hydroxy-2-(oxan-4-yl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[2-hydroxy-2-(oxan-4-yl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide is CC(C)c1cc(C(=O)NCC(O)C2CCOCC2)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-N-[2-hydroxy-2-(oxan-4-yl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is YZCWSDNDWIFJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-12(2)15-10-14(20-21(15)18(3,4)5)17(23)19-11-16(22)13-6-8-24-9-7-13/h10,12-13,16,22H,6-9,11H2,1-5H3,(H,19,23).
What are the key properties of 1-tert-butyl-N-[2-hydroxy-2-(oxan-4-yl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide?
1-tert-butyl-N-[2-hydroxy-2-(oxan-4-yl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 337.46 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[2-hydroxy-2-(oxan-4-yl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 56793726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).