[3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazol-6-yl]-(1,5-dimethylpyrazol-3-yl)methanone

C19H17ClN4O2 — CID 121434121

IUPAC[3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazol-6-yl]-(1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC3C(C#Cc4cccc(Cl)c4)=NOC32)nn1C
InChIInChI=1S/C19H17ClN4O2/c1-12-10-17(21-23(12)2)18(25)24-9-8-15-16(22-26-19(15)24)7-6-13-4-3-5-14(20)11-13/h3-5,10-11,15,19H,8-9H2,1-2H3
InChIKeyWWOSHKWYCKHFHU-UHFFFAOYSA-N
MW368.82 g/mol
LogP2.61
Rot. Bonds1

About [3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazol-6-yl]-(1,5-dimethylpyrazol-3-yl)methanone

[3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazol-6-yl]-(1,5-dimethylpyrazol-3-yl)methanone (PubChem CID 121434121) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is [3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazol-6-yl]-(1,5-dimethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazol-6-yl]-(1,5-dimethylpyrazol-3-yl)methanone
PubChem CID121434121
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name[3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazol-6-yl]-(1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC3C(C#Cc4cccc(Cl)c4)=NOC32)nn1C
InChIInChI=1S/C19H17ClN4O2/c1-12-10-17(21-23(12)2)18(25)24-9-8-15-16(22-26-19(15)24)7-6-13-4-3-5-14(20)11-13/h3-5,10-11,15,19H,8-9H2,1-2H3
InChIKeyWWOSHKWYCKHFHU-UHFFFAOYSA-N
XLogP2.61
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazol-6-yl]-(1,5-dimethylpyrazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazol-6-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
The IUPAC name of [3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazol-6-yl]-(1,5-dimethylpyrazol-3-yl)methanone (CID 121434121) is [3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazol-6-yl]-(1,5-dimethylpyrazol-3-yl)methanone.
What is the SMILES notation for [3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazol-6-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
The canonical SMILES for [3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazol-6-yl]-(1,5-dimethylpyrazol-3-yl)methanone is Cc1cc(C(=O)N2CCC3C(C#Cc4cccc(Cl)c4)=NOC32)nn1C.
What is the InChIKey of [3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazol-6-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
The InChIKey is WWOSHKWYCKHFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-12-10-17(21-23(12)2)18(25)24-9-8-15-16(22-26-19(15)24)7-6-13-4-3-5-14(20)11-13/h3-5,10-11,15,19H,8-9H2,1-2H3.
What are the key properties of [3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazol-6-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
[3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazol-6-yl]-(1,5-dimethylpyrazol-3-yl)methanone has a molecular weight of 368.82 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazol-6-yl]-(1,5-dimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 121434121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).