[(2S)-5-[(5-chloro-4-methanimidoyl-1H-pyrazol-3-yl)amino]-3-methylideneoxolan-2-yl]methyl benzoate

C17H17ClN4O3 — CID 167191364

IUPAC[(2S)-5-[(5-chloro-4-methanimidoyl-1H-pyrazol-3-yl)amino]-3-methylideneoxolan-2-yl]methyl benzoate
SMILES[H]/N=C/c1c(NC2CC(=C)[C@@H](COC(=O)c3ccccc3)O2)n[nH]c1Cl
InChIInChI=1S/C17H17ClN4O3/c1-10-7-14(20-16-12(8-19)15(18)21-22-16)25-13(10)9-24-17(23)11-5-3-2-4-6-11/h2-6,8,13-14,19H,1,7,9H2,(H2,20,21,22)/b19-8+/t13-,14?/m1/s1
InChIKeyJUYGDRRUPNYKOM-XDWFWCCZSA-N
MW360.80 g/mol
LogP3.00
Rot. Bonds6

About [(2S)-5-[(5-chloro-4-methanimidoyl-1H-pyrazol-3-yl)amino]-3-methylideneoxolan-2-yl]methyl benzoate

[(2S)-5-[(5-chloro-4-methanimidoyl-1H-pyrazol-3-yl)amino]-3-methylideneoxolan-2-yl]methyl benzoate (PubChem CID 167191364) has the molecular formula C17H17ClN4O3 and a molecular weight of 360.80 g/mol. Its IUPAC name is [(2S)-5-[(5-chloro-4-methanimidoyl-1H-pyrazol-3-yl)amino]-3-methylideneoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S)-5-[(5-chloro-4-methanimidoyl-1H-pyrazol-3-yl)amino]-3-methylideneoxolan-2-yl]methyl benzoate
PubChem CID167191364
Molecular FormulaC17H17ClN4O3
Molecular Weight360.80 g/mol
Exact Mass360.10
IUPAC Name[(2S)-5-[(5-chloro-4-methanimidoyl-1H-pyrazol-3-yl)amino]-3-methylideneoxolan-2-yl]methyl benzoate
SMILES[H]/N=C/c1c(NC2CC(=C)[C@@H](COC(=O)c3ccccc3)O2)n[nH]c1Cl
InChIInChI=1S/C17H17ClN4O3/c1-10-7-14(20-16-12(8-19)15(18)21-22-16)25-13(10)9-24-17(23)11-5-3-2-4-6-11/h2-6,8,13-14,19H,1,7,9H2,(H2,20,21,22)/b19-8+/t13-,14?/m1/s1
InChIKeyJUYGDRRUPNYKOM-XDWFWCCZSA-N
XLogP3.00
TPSA100.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4R)-4-hydroxy-3-methylideneoxolan-2-yl]methyl benzoate
CID 15405120
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2S,5R)-5-[(2-amino-5-diazenyl-6-oxo-1H-pyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate
CID 137148885
morpholin-2-ylmethyl benzoate;hydrochloride
CID 19777235
[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
CID 14796869
[(2R,3R,4R,5S,6S)-4,5-dibenzoyloxy-3-chloro-6-methoxyoxan-2-yl]methyl benzoate
CID 98049171
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[(1S,2R)-2-phenylcyclopropyl]methyl benzoate
CID 135011727
[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
(3-oxocyclobutyl)methyl benzoate
CID 15531476
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[(5-chloro-4-methanimidoyl-1H-pyrazol-3-yl)amino]-3-methylideneoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S)-5-[(5-chloro-4-methanimidoyl-1H-pyrazol-3-yl)amino]-3-methylideneoxolan-2-yl]methyl benzoate (CID 167191364) is [(2S)-5-[(5-chloro-4-methanimidoyl-1H-pyrazol-3-yl)amino]-3-methylideneoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S)-5-[(5-chloro-4-methanimidoyl-1H-pyrazol-3-yl)amino]-3-methylideneoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S)-5-[(5-chloro-4-methanimidoyl-1H-pyrazol-3-yl)amino]-3-methylideneoxolan-2-yl]methyl benzoate is [H]/N=C/c1c(NC2CC(=C)[C@@H](COC(=O)c3ccccc3)O2)n[nH]c1Cl.
What is the InChIKey of [(2S)-5-[(5-chloro-4-methanimidoyl-1H-pyrazol-3-yl)amino]-3-methylideneoxolan-2-yl]methyl benzoate?
The InChIKey is JUYGDRRUPNYKOM-XDWFWCCZSA-N. The full InChI is InChI=1S/C17H17ClN4O3/c1-10-7-14(20-16-12(8-19)15(18)21-22-16)25-13(10)9-24-17(23)11-5-3-2-4-6-11/h2-6,8,13-14,19H,1,7,9H2,(H2,20,21,22)/b19-8+/t13-,14?/m1/s1.
What are the key properties of [(2S)-5-[(5-chloro-4-methanimidoyl-1H-pyrazol-3-yl)amino]-3-methylideneoxolan-2-yl]methyl benzoate?
[(2S)-5-[(5-chloro-4-methanimidoyl-1H-pyrazol-3-yl)amino]-3-methylideneoxolan-2-yl]methyl benzoate has a molecular weight of 360.80 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-[(5-chloro-4-methanimidoyl-1H-pyrazol-3-yl)amino]-3-methylideneoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 167191364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).