(5R)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl chloride

C10H12ClN3O2 — CID 97032907

IUPAC(5R)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl chloride
SMILESCCn1ncc(C2=NO[C@@H](C(=O)Cl)C2)c1C
InChIInChI=1S/C10H12ClN3O2/c1-3-14-6(2)7(5-12-14)8-4-9(10(11)15)16-13-8/h5,9H,3-4H2,1-2H3/t9-/m1/s1
InChIKeyWOHOTMKEDSODPL-SECBINFHSA-N
MW241.68 g/mol
LogP1.47
Rot. Bonds3

About (5R)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl chloride

(5R)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl chloride (PubChem CID 97032907) has the molecular formula C10H12ClN3O2 and a molecular weight of 241.68 g/mol. Its IUPAC name is (5R)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl chloride.

Molecular Properties

Compound Name(5R)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl chloride
PubChem CID97032907
Molecular FormulaC10H12ClN3O2
Molecular Weight241.68 g/mol
Exact Mass241.06
IUPAC Name(5R)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl chloride
SMILESCCn1ncc(C2=NO[C@@H](C(=O)Cl)C2)c1C
InChIInChI=1S/C10H12ClN3O2/c1-3-14-6(2)7(5-12-14)8-4-9(10(11)15)16-13-8/h5,9H,3-4H2,1-2H3/t9-/m1/s1
InChIKeyWOHOTMKEDSODPL-SECBINFHSA-N
XLogP1.47
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl chloride?
The IUPAC name of (5R)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl chloride (CID 97032907) is (5R)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl chloride.
What is the SMILES notation for (5R)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl chloride?
The canonical SMILES for (5R)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl chloride is CCn1ncc(C2=NO[C@@H](C(=O)Cl)C2)c1C.
What is the InChIKey of (5R)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl chloride?
The InChIKey is WOHOTMKEDSODPL-SECBINFHSA-N. The full InChI is InChI=1S/C10H12ClN3O2/c1-3-14-6(2)7(5-12-14)8-4-9(10(11)15)16-13-8/h5,9H,3-4H2,1-2H3/t9-/m1/s1.
What are the key properties of (5R)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl chloride?
(5R)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl chloride has a molecular weight of 241.68 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl chloride is sourced from PubChem (CID 97032907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).