N-[(5-fluoro-1-benzothiophen-2-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine

C16H18FN3S — CID 105148569

IUPACN-[(5-fluoro-1-benzothiophen-2-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc2cc(F)ccc2s1)c1ccnn1C
InChIInChI=1S/C16H18FN3S/c1-3-7-18-16(13-6-8-19-20(13)2)15-10-11-9-12(17)4-5-14(11)21-15/h4-6,8-10,16,18H,3,7H2,1-2H3
InChIKeyBGMFJCQGNDVMSG-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.86
Rot. Bonds5

About N-[(5-fluoro-1-benzothiophen-2-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine

N-[(5-fluoro-1-benzothiophen-2-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine (PubChem CID 105148569) has the molecular formula C16H18FN3S and a molecular weight of 303.41 g/mol. Its IUPAC name is N-[(5-fluoro-1-benzothiophen-2-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-fluoro-1-benzothiophen-2-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
PubChem CID105148569
Molecular FormulaC16H18FN3S
Molecular Weight303.41 g/mol
Exact Mass303.12
IUPAC NameN-[(5-fluoro-1-benzothiophen-2-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc2cc(F)ccc2s1)c1ccnn1C
InChIInChI=1S/C16H18FN3S/c1-3-7-18-16(13-6-8-19-20(13)2)15-10-11-9-12(17)4-5-14(11)21-15/h4-6,8-10,16,18H,3,7H2,1-2H3
InChIKeyBGMFJCQGNDVMSG-UHFFFAOYSA-N
XLogP3.86
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-1-benzothiophen-2-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-fluoro-1-benzothiophen-2-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine (CID 105148569) is N-[(5-fluoro-1-benzothiophen-2-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-fluoro-1-benzothiophen-2-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-fluoro-1-benzothiophen-2-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine is CCCNC(c1cc2cc(F)ccc2s1)c1ccnn1C.
What is the InChIKey of N-[(5-fluoro-1-benzothiophen-2-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine?
The InChIKey is BGMFJCQGNDVMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3S/c1-3-7-18-16(13-6-8-19-20(13)2)15-10-11-9-12(17)4-5-14(11)21-15/h4-6,8-10,16,18H,3,7H2,1-2H3.
What are the key properties of N-[(5-fluoro-1-benzothiophen-2-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine?
N-[(5-fluoro-1-benzothiophen-2-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine has a molecular weight of 303.41 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-1-benzothiophen-2-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 105148569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).