(2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]oxolane-2-carboxamide

C13H21N3O2 — CID 35524824

IUPAC(2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]oxolane-2-carboxamide
SMILESCc1cc(C)n(CCCNC(=O)[C@@H]2CCCO2)n1
InChIInChI=1S/C13H21N3O2/c1-10-9-11(2)16(15-10)7-4-6-14-13(17)12-5-3-8-18-12/h9,12H,3-8H2,1-2H3,(H,14,17)/t12-/m0/s1
InChIKeyHJEXKRAOLHXNQQ-LBPRGKRZSA-N
MW251.33 g/mol
LogP1.19
Rot. Bonds5

About (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]oxolane-2-carboxamide

(2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]oxolane-2-carboxamide (PubChem CID 35524824) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]oxolane-2-carboxamide
PubChem CID35524824
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name(2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]oxolane-2-carboxamide
SMILESCc1cc(C)n(CCCNC(=O)[C@@H]2CCCO2)n1
InChIInChI=1S/C13H21N3O2/c1-10-9-11(2)16(15-10)7-4-6-14-13(17)12-5-3-8-18-12/h9,12H,3-8H2,1-2H3,(H,14,17)/t12-/m0/s1
InChIKeyHJEXKRAOLHXNQQ-LBPRGKRZSA-N
XLogP1.19
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]oxolane-2-carboxamide (CID 35524824) is (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]oxolane-2-carboxamide is Cc1cc(C)n(CCCNC(=O)[C@@H]2CCCO2)n1.
What is the InChIKey of (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]oxolane-2-carboxamide?
The InChIKey is HJEXKRAOLHXNQQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-10-9-11(2)16(15-10)7-4-6-14-13(17)12-5-3-8-18-12/h9,12H,3-8H2,1-2H3,(H,14,17)/t12-/m0/s1.
What are the key properties of (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]oxolane-2-carboxamide?
(2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]oxolane-2-carboxamide has a molecular weight of 251.33 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]oxolane-2-carboxamide is sourced from PubChem (CID 35524824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).