[3-(5-chlorothiophen-2-yl)-1-methylpyrazol-4-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone

C14H14ClN3O2S — CID 138035914

IUPAC[3-(5-chlorothiophen-2-yl)-1-methylpyrazol-4-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
SMILESCn1cc(C(=O)N2CCC23COC3)c(-c2ccc(Cl)s2)n1
InChIInChI=1S/C14H14ClN3O2S/c1-17-6-9(12(16-17)10-2-3-11(15)21-10)13(19)18-5-4-14(18)7-20-8-14/h2-3,6H,4-5,7-8H2,1H3
InChIKeyMFRHFGHHWKWHIW-UHFFFAOYSA-N
MW323.81 g/mol
LogP2.42
Rot. Bonds2

About [3-(5-chlorothiophen-2-yl)-1-methylpyrazol-4-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone

[3-(5-chlorothiophen-2-yl)-1-methylpyrazol-4-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone (PubChem CID 138035914) has the molecular formula C14H14ClN3O2S and a molecular weight of 323.81 g/mol. Its IUPAC name is [3-(5-chlorothiophen-2-yl)-1-methylpyrazol-4-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone.

Molecular Properties

Compound Name[3-(5-chlorothiophen-2-yl)-1-methylpyrazol-4-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
PubChem CID138035914
Molecular FormulaC14H14ClN3O2S
Molecular Weight323.81 g/mol
Exact Mass323.05
IUPAC Name[3-(5-chlorothiophen-2-yl)-1-methylpyrazol-4-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
SMILESCn1cc(C(=O)N2CCC23COC3)c(-c2ccc(Cl)s2)n1
InChIInChI=1S/C14H14ClN3O2S/c1-17-6-9(12(16-17)10-2-3-11(15)21-10)13(19)18-5-4-14(18)7-20-8-14/h2-3,6H,4-5,7-8H2,1H3
InChIKeyMFRHFGHHWKWHIW-UHFFFAOYSA-N
XLogP2.42
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(5-chlorothiophen-2-yl)-1-methylpyrazol-4-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
The IUPAC name of [3-(5-chlorothiophen-2-yl)-1-methylpyrazol-4-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone (CID 138035914) is [3-(5-chlorothiophen-2-yl)-1-methylpyrazol-4-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone.
What is the SMILES notation for [3-(5-chlorothiophen-2-yl)-1-methylpyrazol-4-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
The canonical SMILES for [3-(5-chlorothiophen-2-yl)-1-methylpyrazol-4-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone is Cn1cc(C(=O)N2CCC23COC3)c(-c2ccc(Cl)s2)n1.
What is the InChIKey of [3-(5-chlorothiophen-2-yl)-1-methylpyrazol-4-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
The InChIKey is MFRHFGHHWKWHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2S/c1-17-6-9(12(16-17)10-2-3-11(15)21-10)13(19)18-5-4-14(18)7-20-8-14/h2-3,6H,4-5,7-8H2,1H3.
What are the key properties of [3-(5-chlorothiophen-2-yl)-1-methylpyrazol-4-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
[3-(5-chlorothiophen-2-yl)-1-methylpyrazol-4-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone has a molecular weight of 323.81 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chlorothiophen-2-yl)-1-methylpyrazol-4-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone is sourced from PubChem (CID 138035914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).