2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]-1-propan-2-ylguanidine

C14H25N5O — CID 122099176

IUPAC2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]-1-propan-2-ylguanidine
SMILESCCn1cc([C@@H]2OCC[C@H]2C/N=C(\N)NC(C)C)cn1
InChIInChI=1S/C14H25N5O/c1-4-19-9-12(8-17-19)13-11(5-6-20-13)7-16-14(15)18-10(2)3/h8-11,13H,4-7H2,1-3H3,(H3,15,16,18)/t11-,13+/m0/s1
InChIKeyLEFLKJQRIIPVRX-WCQYABFASA-N
MW279.39 g/mol
LogP1.29
Rot. Bonds5

About 2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]-1-propan-2-ylguanidine

2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]-1-propan-2-ylguanidine (PubChem CID 122099176) has the molecular formula C14H25N5O and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]-1-propan-2-ylguanidine
PubChem CID122099176
Molecular FormulaC14H25N5O
Molecular Weight279.39 g/mol
Exact Mass279.21
IUPAC Name2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]-1-propan-2-ylguanidine
SMILESCCn1cc([C@@H]2OCC[C@H]2C/N=C(\N)NC(C)C)cn1
InChIInChI=1S/C14H25N5O/c1-4-19-9-12(8-17-19)13-11(5-6-20-13)7-16-14(15)18-10(2)3/h8-11,13H,4-7H2,1-3H3,(H3,15,16,18)/t11-,13+/m0/s1
InChIKeyLEFLKJQRIIPVRX-WCQYABFASA-N
XLogP1.29
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]-1-propan-2-ylguanidine?
The IUPAC name of 2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]-1-propan-2-ylguanidine (CID 122099176) is 2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]-1-propan-2-ylguanidine?
The canonical SMILES for 2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]-1-propan-2-ylguanidine is CCn1cc([C@@H]2OCC[C@H]2C/N=C(\N)NC(C)C)cn1.
What is the InChIKey of 2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]-1-propan-2-ylguanidine?
The InChIKey is LEFLKJQRIIPVRX-WCQYABFASA-N. The full InChI is InChI=1S/C14H25N5O/c1-4-19-9-12(8-17-19)13-11(5-6-20-13)7-16-14(15)18-10(2)3/h8-11,13H,4-7H2,1-3H3,(H3,15,16,18)/t11-,13+/m0/s1.
What are the key properties of 2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]-1-propan-2-ylguanidine?
2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]-1-propan-2-ylguanidine has a molecular weight of 279.39 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]-1-propan-2-ylguanidine is sourced from PubChem (CID 122099176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).