1-benzothiophen-3-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone

C16H16N2O2S — CID 115811046

IUPAC1-benzothiophen-3-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone
SMILESCCCn1ncc(OC)c1C(=O)c1csc2ccccc12
InChIInChI=1S/C16H16N2O2S/c1-3-8-18-15(13(20-2)9-17-18)16(19)12-10-21-14-7-5-4-6-11(12)14/h4-7,9-10H,3,8H2,1-2H3
InChIKeyRCASNMQQBAFERN-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.75
Rot. Bonds5

About 1-benzothiophen-3-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone

1-benzothiophen-3-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone (PubChem CID 115811046) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-benzothiophen-3-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name1-benzothiophen-3-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone
PubChem CID115811046
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name1-benzothiophen-3-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone
SMILESCCCn1ncc(OC)c1C(=O)c1csc2ccccc12
InChIInChI=1S/C16H16N2O2S/c1-3-8-18-15(13(20-2)9-17-18)16(19)12-10-21-14-7-5-4-6-11(12)14/h4-7,9-10H,3,8H2,1-2H3
InChIKeyRCASNMQQBAFERN-UHFFFAOYSA-N
XLogP3.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzothiophen-3-yl-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 115815310
(4-methoxy-1-propylpyrazol-5-yl)-pyridin-2-ylmethanone
CID 114638964
(3-chlorothiophen-2-yl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 115810952
(1,5-dimethylpyrazol-4-yl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 105133531
(4-methoxy-1-propylpyrazol-5-yl)-(4-methyl-3-pyridinyl)methanone
CID 114877609
1-benzothiophen-3-yl-(1-propylpyrazol-4-yl)methanone
CID 114963887
(3-chloro-2-fluorophenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 114640314
(2,6-dichlorophenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 115810962
(3-fluoro-4-pyridinyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 114641960
(4-methoxy-1-propylpyrazol-5-yl)-(1,3-thiazol-4-yl)methanone
CID 114641762
(5-chloro-2-methylphenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 115810975
(2-amino-4-bromophenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 114670253

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone?
The IUPAC name of 1-benzothiophen-3-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone (CID 115811046) is 1-benzothiophen-3-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone.
What is the SMILES notation for 1-benzothiophen-3-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone?
The canonical SMILES for 1-benzothiophen-3-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone is CCCn1ncc(OC)c1C(=O)c1csc2ccccc12.
What is the InChIKey of 1-benzothiophen-3-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone?
The InChIKey is RCASNMQQBAFERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-3-8-18-15(13(20-2)9-17-18)16(19)12-10-21-14-7-5-4-6-11(12)14/h4-7,9-10H,3,8H2,1-2H3.
What are the key properties of 1-benzothiophen-3-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone?
1-benzothiophen-3-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone has a molecular weight of 300.38 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone is sourced from PubChem (CID 115811046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).