5-fluoro-1,3-dimethyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]pyrazole-4-carboxamide

C17H18FN3OS — CID 15983794

IUPAC5-fluoro-1,3-dimethyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]pyrazole-4-carboxamide
SMILESCc1nn(C)c(F)c1C(=O)NCCc1sc2ccccc2c1C
InChIInChI=1S/C17H18FN3OS/c1-10-12-6-4-5-7-14(12)23-13(10)8-9-19-17(22)15-11(2)20-21(3)16(15)18/h4-7H,8-9H2,1-3H3,(H,19,22)
InChIKeyYKVVONSFMJXDDI-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.36
Rot. Bonds4

About 5-fluoro-1,3-dimethyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]pyrazole-4-carboxamide

5-fluoro-1,3-dimethyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]pyrazole-4-carboxamide (PubChem CID 15983794) has the molecular formula C17H18FN3OS and a molecular weight of 331.42 g/mol. Its IUPAC name is 5-fluoro-1,3-dimethyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-fluoro-1,3-dimethyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]pyrazole-4-carboxamide
PubChem CID15983794
Molecular FormulaC17H18FN3OS
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC Name5-fluoro-1,3-dimethyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]pyrazole-4-carboxamide
SMILESCc1nn(C)c(F)c1C(=O)NCCc1sc2ccccc2c1C
InChIInChI=1S/C17H18FN3OS/c1-10-12-6-4-5-7-14(12)23-13(10)8-9-19-17(22)15-11(2)20-21(3)16(15)18/h4-7H,8-9H2,1-3H3,(H,19,22)
InChIKeyYKVVONSFMJXDDI-UHFFFAOYSA-N
XLogP3.36
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1,3-dimethyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 5-fluoro-1,3-dimethyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]pyrazole-4-carboxamide (CID 15983794) is 5-fluoro-1,3-dimethyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-fluoro-1,3-dimethyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-fluoro-1,3-dimethyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]pyrazole-4-carboxamide is Cc1nn(C)c(F)c1C(=O)NCCc1sc2ccccc2c1C.
What is the InChIKey of 5-fluoro-1,3-dimethyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]pyrazole-4-carboxamide?
The InChIKey is YKVVONSFMJXDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3OS/c1-10-12-6-4-5-7-14(12)23-13(10)8-9-19-17(22)15-11(2)20-21(3)16(15)18/h4-7H,8-9H2,1-3H3,(H,19,22).
What are the key properties of 5-fluoro-1,3-dimethyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]pyrazole-4-carboxamide?
5-fluoro-1,3-dimethyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]pyrazole-4-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,3-dimethyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 15983794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).