1-tert-butyl-N-[3-(2-hydroxyethoxy)propyl]-5-methylpyrazole-3-carboxamide

C14H25N3O3 — CID 110022431

IUPAC1-tert-butyl-N-[3-(2-hydroxyethoxy)propyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCCCOCCO)nn1C(C)(C)C
InChIInChI=1S/C14H25N3O3/c1-11-10-12(16-17(11)14(2,3)4)13(19)15-6-5-8-20-9-7-18/h10,18H,5-9H2,1-4H3,(H,15,19)
InChIKeyNITUQKAWRSNEJN-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.08
Rot. Bonds7

About 1-tert-butyl-N-[3-(2-hydroxyethoxy)propyl]-5-methylpyrazole-3-carboxamide

1-tert-butyl-N-[3-(2-hydroxyethoxy)propyl]-5-methylpyrazole-3-carboxamide (PubChem CID 110022431) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-tert-butyl-N-[3-(2-hydroxyethoxy)propyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[3-(2-hydroxyethoxy)propyl]-5-methylpyrazole-3-carboxamide
PubChem CID110022431
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name1-tert-butyl-N-[3-(2-hydroxyethoxy)propyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCCCOCCO)nn1C(C)(C)C
InChIInChI=1S/C14H25N3O3/c1-11-10-12(16-17(11)14(2,3)4)13(19)15-6-5-8-20-9-7-18/h10,18H,5-9H2,1-4H3,(H,15,19)
InChIKeyNITUQKAWRSNEJN-UHFFFAOYSA-N
XLogP1.08
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[3-(2-hydroxyethoxy)propyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[3-(2-hydroxyethoxy)propyl]-5-methylpyrazole-3-carboxamide (CID 110022431) is 1-tert-butyl-N-[3-(2-hydroxyethoxy)propyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[3-(2-hydroxyethoxy)propyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[3-(2-hydroxyethoxy)propyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)NCCCOCCO)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-N-[3-(2-hydroxyethoxy)propyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is NITUQKAWRSNEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-11-10-12(16-17(11)14(2,3)4)13(19)15-6-5-8-20-9-7-18/h10,18H,5-9H2,1-4H3,(H,15,19).
What are the key properties of 1-tert-butyl-N-[3-(2-hydroxyethoxy)propyl]-5-methylpyrazole-3-carboxamide?
1-tert-butyl-N-[3-(2-hydroxyethoxy)propyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 283.37 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[3-(2-hydroxyethoxy)propyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 110022431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).