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

C16H18FN3O — CID 114729086

IUPACN-[(5-fluoro-1-benzofuran-2-yl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccn(C)n1)c1cc2cc(F)ccc2o1
InChIInChI=1S/C16H18FN3O/c1-3-7-18-16(13-6-8-20(2)19-13)15-10-11-9-12(17)4-5-14(11)21-15/h4-6,8-10,16,18H,3,7H2,1-2H3
InChIKeyPXNFWULNBYOHPA-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.39
Rot. Bonds5

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

N-[(5-fluoro-1-benzofuran-2-yl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine (PubChem CID 114729086) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is N-[(5-fluoro-1-benzofuran-2-yl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-fluoro-1-benzofuran-2-yl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
PubChem CID114729086
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC NameN-[(5-fluoro-1-benzofuran-2-yl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccn(C)n1)c1cc2cc(F)ccc2o1
InChIInChI=1S/C16H18FN3O/c1-3-7-18-16(13-6-8-20(2)19-13)15-10-11-9-12(17)4-5-14(11)21-15/h4-6,8-10,16,18H,3,7H2,1-2H3
InChIKeyPXNFWULNBYOHPA-UHFFFAOYSA-N
XLogP3.39
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-benzofuran-2-yl-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 114729081
N-[(5-fluoro-1-benzofuran-2-yl)-(thiadiazol-4-yl)methyl]propan-1-amine
CID 105185786
N-[(2-bromo-4-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103135354
N-[(5-fluoro-1-benzofuran-2-yl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 105046113
N-[(5-fluoro-1-benzofuran-2-yl)-(furan-2-yl)methyl]propan-1-amine
CID 114728407
N-[(5-chlorothiophen-2-yl)-(5-fluoro-1-benzofuran-2-yl)methyl]propan-1-amine
CID 105045996
N-[(5-chloro-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103131480
1-(5-fluoro-1-benzofuran-2-yl)-4-methyl-N-propylpentan-1-amine
CID 114728136
N-[(3,5-dichlorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103135352
1-(5-fluoro-1-benzofuran-2-yl)-N-propylbut-3-en-1-amine
CID 114731017
N-[(1-methylpyrazol-3-yl)-pyrimidin-2-ylmethyl]propan-1-amine
CID 103130771
N-[(2-fluoro-3-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 82808455

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-1-benzofuran-2-yl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-fluoro-1-benzofuran-2-yl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine (CID 114729086) is N-[(5-fluoro-1-benzofuran-2-yl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-fluoro-1-benzofuran-2-yl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-fluoro-1-benzofuran-2-yl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine is CCCNC(c1ccn(C)n1)c1cc2cc(F)ccc2o1.
What is the InChIKey of N-[(5-fluoro-1-benzofuran-2-yl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
The InChIKey is PXNFWULNBYOHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-3-7-18-16(13-6-8-20(2)19-13)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-benzofuran-2-yl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
N-[(5-fluoro-1-benzofuran-2-yl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine has a molecular weight of 287.34 g/mol, XLogP of 3.39, 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-benzofuran-2-yl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 114729086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).