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

C13H14FN3O — CID 79770126

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine
SMILESCn1cc(NCC2Cc3cc(F)ccc3O2)cn1
InChIInChI=1S/C13H14FN3O/c1-17-8-11(6-16-17)15-7-12-5-9-4-10(14)2-3-13(9)18-12/h2-4,6,8,12,15H,5,7H2,1H3
InChIKeyCVEOVDQDGVWNFZ-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.97
Rot. Bonds3

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

N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine (PubChem CID 79770126) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine.

Molecular Properties

Compound NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine
PubChem CID79770126
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine
SMILESCn1cc(NCC2Cc3cc(F)ccc3O2)cn1
InChIInChI=1S/C13H14FN3O/c1-17-8-11(6-16-17)15-7-12-5-9-4-10(14)2-3-13(9)18-12/h2-4,6,8,12,15H,5,7H2,1H3
InChIKeyCVEOVDQDGVWNFZ-UHFFFAOYSA-N
XLogP1.97
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine
CID 107462852
5-fluoro-N-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 126779485
4-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxyaniline
CID 114839479
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,4,4-trimethylpentan-2-amine
CID 66363911
2-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline
CID 66364284
2,6-difluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylaniline
CID 82800657
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-fluoroaniline
CID 66392577
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-fluoroaniline
CID 66392578
5-fluoro-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]benzonitrile
CID 82683580
2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-(methylamino)pyridazin-3-one
CID 103218760
2-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82938249
2,5-dichloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline
CID 104726879

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine?
The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine (CID 79770126) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine.
What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine?
The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine is Cn1cc(NCC2Cc3cc(F)ccc3O2)cn1.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine?
The InChIKey is CVEOVDQDGVWNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-17-8-11(6-16-17)15-7-12-5-9-4-10(14)2-3-13(9)18-12/h2-4,6,8,12,15H,5,7H2,1H3.
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine has a molecular weight of 247.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine is sourced from PubChem (CID 79770126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).