N-[(2,5-difluorophenyl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine

C16H21F2N3 — CID 102812310

IUPACN-[(2,5-difluorophenyl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)ccc1F)c1cn(C)nc1CC
InChIInChI=1S/C16H21F2N3/c1-4-8-19-16(12-9-11(17)6-7-14(12)18)13-10-21(3)20-15(13)5-2/h6-7,9-10,16,19H,4-5,8H2,1-3H3
InChIKeyHBXPJAFBVIJWFK-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.35
Rot. Bonds6

About N-[(2,5-difluorophenyl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine

N-[(2,5-difluorophenyl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine (PubChem CID 102812310) has the molecular formula C16H21F2N3 and a molecular weight of 293.36 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine
PubChem CID102812310
Molecular FormulaC16H21F2N3
Molecular Weight293.36 g/mol
Exact Mass293.17
IUPAC NameN-[(2,5-difluorophenyl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)ccc1F)c1cn(C)nc1CC
InChIInChI=1S/C16H21F2N3/c1-4-8-19-16(12-9-11(17)6-7-14(12)18)13-10-21(3)20-15(13)5-2/h6-7,9-10,16,19H,4-5,8H2,1-3H3
InChIKeyHBXPJAFBVIJWFK-UHFFFAOYSA-N
XLogP3.35
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-ethyl-1-methylpyrazol-4-yl)-(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 102812296
N-[(2-bromo-4-fluorophenyl)-(2,5-difluorophenyl)methyl]propan-1-amine
CID 43495714
N-[(2-chloro-4-fluorophenyl)-(2,5-difluorophenyl)methyl]propan-1-amine
CID 43495680
N-[(5-chloro-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 114886623
N-[1-(2,5-difluorophenyl)ethyl]propan-1-amine
CID 24705464
[(3-ethyl-1-methylpyrazol-4-yl)-(3-fluoro-4-methylphenyl)methyl]hydrazine
CID 107131050
1-(3-ethyl-1-methylpyrazol-4-yl)-1-(3-fluorophenyl)-N-methylmethanamine
CID 102812002
N-[2-(2,5-difluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 102803077
N-[(2,5-difluorophenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102832497
N-[(5-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 79723126
N-[bis(2,4-difluorophenyl)methyl]propan-1-amine
CID 43496293
N-[(2-chloro-5-fluorophenyl)-(2,5-dichlorophenyl)methyl]propan-1-amine
CID 105397398

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2,5-difluorophenyl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine (CID 102812310) is N-[(2,5-difluorophenyl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,5-difluorophenyl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,5-difluorophenyl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine is CCCNC(c1cc(F)ccc1F)c1cn(C)nc1CC.
What is the InChIKey of N-[(2,5-difluorophenyl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is HBXPJAFBVIJWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3/c1-4-8-19-16(12-9-11(17)6-7-14(12)18)13-10-21(3)20-15(13)5-2/h6-7,9-10,16,19H,4-5,8H2,1-3H3.
What are the key properties of N-[(2,5-difluorophenyl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine?
N-[(2,5-difluorophenyl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine has a molecular weight of 293.36 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 102812310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).