3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine

C15H18FN3O — CID 107462852

IUPAC3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine
SMILESCCc1nn(C)cc1NCC1Cc2cc(F)ccc2O1
InChIInChI=1S/C15H18FN3O/c1-3-13-14(9-19(2)18-13)17-8-12-7-10-6-11(16)4-5-15(10)20-12/h4-6,9,12,17H,3,7-8H2,1-2H3
InChIKeySHLAKBARPDUOBY-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.54
Rot. Bonds4

About 3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine

3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine (PubChem CID 107462852) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine.

Molecular Properties

Compound Name3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine
PubChem CID107462852
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine
SMILESCCc1nn(C)cc1NCC1Cc2cc(F)ccc2O1
InChIInChI=1S/C15H18FN3O/c1-3-13-14(9-19(2)18-13)17-8-12-7-10-6-11(16)4-5-15(10)20-12/h4-6,9,12,17H,3,7-8H2,1-2H3
InChIKeySHLAKBARPDUOBY-UHFFFAOYSA-N
XLogP2.54
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-1-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazol-4-amine
CID 107462950
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine
CID 79770126
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-dimethylpyrazol-4-amine
CID 102805476
2-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline
CID 66364284
2,5-dichloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline
CID 104726879
4-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline
CID 66365455
2-chloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
CID 66364478
5-fluoro-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]benzonitrile
CID 82683580
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 66363330
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
CID 66363891
2,6-difluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylaniline
CID 82800657
N-[(5-ethylthiophen-2-yl)methyl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 106010977

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine?
The IUPAC name of 3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine (CID 107462852) is 3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine.
What is the SMILES notation for 3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine?
The canonical SMILES for 3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine is CCc1nn(C)cc1NCC1Cc2cc(F)ccc2O1.
What is the InChIKey of 3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine?
The InChIKey is SHLAKBARPDUOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O/c1-3-13-14(9-19(2)18-13)17-8-12-7-10-6-11(16)4-5-15(10)20-12/h4-6,9,12,17H,3,7-8H2,1-2H3.
What are the key properties of 3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine?
3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine has a molecular weight of 275.33 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine is sourced from PubChem (CID 107462852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).