N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-(furan-2-yl)methanamine;hydrochloride

C12H17ClFN3O — CID 126966267

IUPACN-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-(furan-2-yl)methanamine;hydrochloride
SMILESCCn1nc(C)c(CNCc2ccco2)c1F.Cl
InChIInChI=1S/C12H16FN3O.ClH/c1-3-16-12(13)11(9(2)15-16)8-14-7-10-5-4-6-17-10;/h4-6,14H,3,7-8H2,1-2H3;1H
InChIKeyPUCMJUMMMAUKMR-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.66
Rot. Bonds5

About N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-(furan-2-yl)methanamine;hydrochloride

N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-(furan-2-yl)methanamine;hydrochloride (PubChem CID 126966267) has the molecular formula C12H17ClFN3O and a molecular weight of 273.74 g/mol. Its IUPAC name is N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-(furan-2-yl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-(furan-2-yl)methanamine;hydrochloride
PubChem CID126966267
Molecular FormulaC12H17ClFN3O
Molecular Weight273.74 g/mol
Exact Mass273.10
IUPAC NameN-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-(furan-2-yl)methanamine;hydrochloride
SMILESCCn1nc(C)c(CNCc2ccco2)c1F.Cl
InChIInChI=1S/C12H16FN3O.ClH/c1-3-16-12(13)11(9(2)15-16)8-14-7-10-5-4-6-17-10;/h4-6,14H,3,7-8H2,1-2H3;1H
InChIKeyPUCMJUMMMAUKMR-UHFFFAOYSA-N
XLogP2.66
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-(furan-2-yl)methanamine;hydrochloride?
The IUPAC name of N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-(furan-2-yl)methanamine;hydrochloride (CID 126966267) is N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-(furan-2-yl)methanamine;hydrochloride.
What is the SMILES notation for N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-(furan-2-yl)methanamine;hydrochloride?
The canonical SMILES for N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-(furan-2-yl)methanamine;hydrochloride is CCn1nc(C)c(CNCc2ccco2)c1F.Cl.
What is the InChIKey of N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-(furan-2-yl)methanamine;hydrochloride?
The InChIKey is PUCMJUMMMAUKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O.ClH/c1-3-16-12(13)11(9(2)15-16)8-14-7-10-5-4-6-17-10;/h4-6,14H,3,7-8H2,1-2H3;1H.
What are the key properties of N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-(furan-2-yl)methanamine;hydrochloride?
N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-(furan-2-yl)methanamine;hydrochloride has a molecular weight of 273.74 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-1-(furan-2-yl)methanamine;hydrochloride is sourced from PubChem (CID 126966267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).