N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(5-fluoro-1-benzothiophen-2-yl)methanamine

C15H16FN3S — CID 86808974

IUPACN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(5-fluoro-1-benzothiophen-2-yl)methanamine
SMILESCc1n[nH]c(C)c1CNCc1cc2cc(F)ccc2s1
InChIInChI=1S/C15H16FN3S/c1-9-14(10(2)19-18-9)8-17-7-13-6-11-5-12(16)3-4-15(11)20-13/h3-6,17H,7-8H2,1-2H3,(H,18,19)
InChIKeyIGMOKKQYUZMLCK-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.67
Rot. Bonds4

About N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(5-fluoro-1-benzothiophen-2-yl)methanamine

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(5-fluoro-1-benzothiophen-2-yl)methanamine (PubChem CID 86808974) has the molecular formula C15H16FN3S and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(5-fluoro-1-benzothiophen-2-yl)methanamine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(5-fluoro-1-benzothiophen-2-yl)methanamine
PubChem CID86808974
Molecular FormulaC15H16FN3S
Molecular Weight289.38 g/mol
Exact Mass289.10
IUPAC NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(5-fluoro-1-benzothiophen-2-yl)methanamine
SMILESCc1n[nH]c(C)c1CNCc1cc2cc(F)ccc2s1
InChIInChI=1S/C15H16FN3S/c1-9-14(10(2)19-18-9)8-17-7-13-6-11-5-12(16)3-4-15(11)20-13/h3-6,17H,7-8H2,1-2H3,(H,18,19)
InChIKeyIGMOKKQYUZMLCK-UHFFFAOYSA-N
XLogP3.67
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(5-fluoro-1-benzothiophen-2-yl)methanamine?
The IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(5-fluoro-1-benzothiophen-2-yl)methanamine (CID 86808974) is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(5-fluoro-1-benzothiophen-2-yl)methanamine.
What is the SMILES notation for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(5-fluoro-1-benzothiophen-2-yl)methanamine?
The canonical SMILES for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(5-fluoro-1-benzothiophen-2-yl)methanamine is Cc1n[nH]c(C)c1CNCc1cc2cc(F)ccc2s1.
What is the InChIKey of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(5-fluoro-1-benzothiophen-2-yl)methanamine?
The InChIKey is IGMOKKQYUZMLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3S/c1-9-14(10(2)19-18-9)8-17-7-13-6-11-5-12(16)3-4-15(11)20-13/h3-6,17H,7-8H2,1-2H3,(H,18,19).
What are the key properties of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(5-fluoro-1-benzothiophen-2-yl)methanamine?
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(5-fluoro-1-benzothiophen-2-yl)methanamine has a molecular weight of 289.38 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(5-fluoro-1-benzothiophen-2-yl)methanamine is sourced from PubChem (CID 86808974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).