1-tert-butyl-N-[(4-hydroxyoxan-4-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide

C17H29N3O3 — CID 111486221

IUPAC1-tert-butyl-N-[(4-hydroxyoxan-4-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)NCC2(O)CCOCC2)nn1C(C)(C)C
InChIInChI=1S/C17H29N3O3/c1-12(2)14-10-13(19-20(14)16(3,4)5)15(21)18-11-17(22)6-8-23-9-7-17/h10,12,22H,6-9,11H2,1-5H3,(H,18,21)
InChIKeyZZDWOPLGTMLPJD-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.03
Rot. Bonds4

About 1-tert-butyl-N-[(4-hydroxyoxan-4-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide

1-tert-butyl-N-[(4-hydroxyoxan-4-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide (PubChem CID 111486221) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-tert-butyl-N-[(4-hydroxyoxan-4-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(4-hydroxyoxan-4-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide
PubChem CID111486221
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name1-tert-butyl-N-[(4-hydroxyoxan-4-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)NCC2(O)CCOCC2)nn1C(C)(C)C
InChIInChI=1S/C17H29N3O3/c1-12(2)14-10-13(19-20(14)16(3,4)5)15(21)18-11-17(22)6-8-23-9-7-17/h10,12,22H,6-9,11H2,1-5H3,(H,18,21)
InChIKeyZZDWOPLGTMLPJD-UHFFFAOYSA-N
XLogP2.03
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.03
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-[(4-hydroxyoxan-4-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[(4-hydroxyoxan-4-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide (CID 111486221) is 1-tert-butyl-N-[(4-hydroxyoxan-4-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[(4-hydroxyoxan-4-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[(4-hydroxyoxan-4-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide is CC(C)c1cc(C(=O)NCC2(O)CCOCC2)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-N-[(4-hydroxyoxan-4-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is ZZDWOPLGTMLPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-12(2)14-10-13(19-20(14)16(3,4)5)15(21)18-11-17(22)6-8-23-9-7-17/h10,12,22H,6-9,11H2,1-5H3,(H,18,21).
What are the key properties of 1-tert-butyl-N-[(4-hydroxyoxan-4-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide?
1-tert-butyl-N-[(4-hydroxyoxan-4-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 323.44 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(4-hydroxyoxan-4-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 111486221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).