N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine

C21H22FN3O — CID 45218213

IUPACN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCc1c(C(C)NCc2ccc3c(c2)CCO3)cnn1-c1cccc(F)c1
InChIInChI=1S/C21H22FN3O/c1-14(23-12-16-6-7-21-17(10-16)8-9-26-21)20-13-24-25(15(20)2)19-5-3-4-18(22)11-19/h3-7,10-11,13-14,23H,8-9,12H2,1-2H3
InChIKeyGMLFBBRQACFALJ-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.11
Rot. Bonds5

About N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine (PubChem CID 45218213) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
PubChem CID45218213
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC NameN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCc1c(C(C)NCc2ccc3c(c2)CCO3)cnn1-c1cccc(F)c1
InChIInChI=1S/C21H22FN3O/c1-14(23-12-16-6-7-21-17(10-16)8-9-26-21)20-13-24-25(15(20)2)19-5-3-4-18(22)11-19/h3-7,10-11,13-14,23H,8-9,12H2,1-2H3
InChIKeyGMLFBBRQACFALJ-UHFFFAOYSA-N
XLogP4.11
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-(3-pyridinylmethyl)methanamine
CID 16189779
3-[4-(4-Fluoro-phenoxy)-phenyl]-1-methyl-1H-pyrazole
CID 11242617
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperidin-4-amine
CID 16187227
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methoxy-2-butanamine
CID 16189801
1-[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}methanamine
CID 16189988
2-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}isoxazolidine
CID 16191137
1-[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]-N-(tetrahydro-2-furanylmethyl)methanamine
CID 16192021
2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}ethanamine
CID 16192336
5-(2-Ethoxyphenyl)-1-(4-fluorophenyl)indazole
CID 46830800
4-((3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl)methyl)-1-(2-fluorophenyl)-5-methyl-1H-pyrazole
CID 49862237
3-(4-fluorophenyl)-4-[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole
CID 57399423
N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 72546286

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine (CID 45218213) is N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine is Cc1c(C(C)NCc2ccc3c(c2)CCO3)cnn1-c1cccc(F)c1.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The InChIKey is GMLFBBRQACFALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-14(23-12-16-6-7-21-17(10-16)8-9-26-21)20-13-24-25(15(20)2)19-5-3-4-18(22)11-19/h3-7,10-11,13-14,23H,8-9,12H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine has a molecular weight of 351.43 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine is sourced from PubChem (CID 45218213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).