N-[(2S)-1-hydroxyhex-5-en-2-yl]-1-propan-2-ylpyrazole-3-carboxamide

C13H21N3O2 — CID 126454784

IUPACN-[(2S)-1-hydroxyhex-5-en-2-yl]-1-propan-2-ylpyrazole-3-carboxamide
SMILESC=CCC[C@@H](CO)NC(=O)c1ccn(C(C)C)n1
InChIInChI=1S/C13H21N3O2/c1-4-5-6-11(9-17)14-13(18)12-7-8-16(15-12)10(2)3/h4,7-8,10-11,17H,1,5-6,9H2,2-3H3,(H,14,18)/t11-/m0/s1
InChIKeyWOFXAGFYHNZRGV-NSHDSACASA-N
MW251.33 g/mol
LogP1.52
Rot. Bonds7

About N-[(2S)-1-hydroxyhex-5-en-2-yl]-1-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1-hydroxyhex-5-en-2-yl]-1-propan-2-ylpyrazole-3-carboxamide (PubChem CID 126454784) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is N-[(2S)-1-hydroxyhex-5-en-2-yl]-1-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxyhex-5-en-2-yl]-1-propan-2-ylpyrazole-3-carboxamide
PubChem CID126454784
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC NameN-[(2S)-1-hydroxyhex-5-en-2-yl]-1-propan-2-ylpyrazole-3-carboxamide
SMILESC=CCC[C@@H](CO)NC(=O)c1ccn(C(C)C)n1
InChIInChI=1S/C13H21N3O2/c1-4-5-6-11(9-17)14-13(18)12-7-8-16(15-12)10(2)3/h4,7-8,10-11,17H,1,5-6,9H2,2-3H3,(H,14,18)/t11-/m0/s1
InChIKeyWOFXAGFYHNZRGV-NSHDSACASA-N
XLogP1.52
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-hydroxyhex-5-en-2-yl]-1-propan-2-ylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxyhex-5-en-2-yl]-1-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxyhex-5-en-2-yl]-1-propan-2-ylpyrazole-3-carboxamide (CID 126454784) is N-[(2S)-1-hydroxyhex-5-en-2-yl]-1-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxyhex-5-en-2-yl]-1-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxyhex-5-en-2-yl]-1-propan-2-ylpyrazole-3-carboxamide is C=CCC[C@@H](CO)NC(=O)c1ccn(C(C)C)n1.
What is the InChIKey of N-[(2S)-1-hydroxyhex-5-en-2-yl]-1-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is WOFXAGFYHNZRGV-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-5-6-11(9-17)14-13(18)12-7-8-16(15-12)10(2)3/h4,7-8,10-11,17H,1,5-6,9H2,2-3H3,(H,14,18)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxyhex-5-en-2-yl]-1-propan-2-ylpyrazole-3-carboxamide?
N-[(2S)-1-hydroxyhex-5-en-2-yl]-1-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 251.33 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxyhex-5-en-2-yl]-1-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 126454784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).