N-[(1-ethylpyrazol-4-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine

C16H22FN3 — CID 115815758

IUPACN-[(1-ethylpyrazol-4-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cnn(CC)c1)c1cc(C)ccc1F
InChIInChI=1S/C16H22FN3/c1-4-8-18-16(13-10-19-20(5-2)11-13)14-9-12(3)6-7-15(14)17/h6-7,9-11,16,18H,4-5,8H2,1-3H3
InChIKeyNPHGCTWRKBQVMS-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.44
Rot. Bonds6

About N-[(1-ethylpyrazol-4-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine

N-[(1-ethylpyrazol-4-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine (PubChem CID 115815758) has the molecular formula C16H22FN3 and a molecular weight of 275.37 g/mol. Its IUPAC name is N-[(1-ethylpyrazol-4-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1-ethylpyrazol-4-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
PubChem CID115815758
Molecular FormulaC16H22FN3
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC NameN-[(1-ethylpyrazol-4-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cnn(CC)c1)c1cc(C)ccc1F
InChIInChI=1S/C16H22FN3/c1-4-8-18-16(13-10-19-20(5-2)11-13)14-9-12(3)6-7-15(14)17/h6-7,9-11,16,18H,4-5,8H2,1-3H3
InChIKeyNPHGCTWRKBQVMS-UHFFFAOYSA-N
XLogP3.44
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
CID 82800400
N-[(2-bromo-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
CID 115815847
N-[(2-bromo-5-methylphenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 115815855
N-[(3,6-dimethylpyridazin-4-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 105143284
N-[(2-ethyl-5-methylpyrazol-3-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 105143126
N-[(2-fluoro-5-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 81268580
N-[(2-fluoro-5-methylphenyl)-(5-fluoro-2-pyridinyl)methyl]propan-1-amine
CID 79712894
N-[(2-fluoro-5-methylphenyl)-(3-methoxy-4-pyridinyl)methyl]propan-1-amine
CID 105065520
N-[(2,5-dimethylphenyl)-(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 63413548
N-[(2,4-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 107945688
N-[(2,5-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 63502138
N-[(2-bromo-4-chlorophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 107992992

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrazol-4-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(1-ethylpyrazol-4-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine (CID 115815758) is N-[(1-ethylpyrazol-4-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(1-ethylpyrazol-4-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(1-ethylpyrazol-4-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine is CCCNC(c1cnn(CC)c1)c1cc(C)ccc1F.
What is the InChIKey of N-[(1-ethylpyrazol-4-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine?
The InChIKey is NPHGCTWRKBQVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3/c1-4-8-18-16(13-10-19-20(5-2)11-13)14-9-12(3)6-7-15(14)17/h6-7,9-11,16,18H,4-5,8H2,1-3H3.
What are the key properties of N-[(1-ethylpyrazol-4-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine?
N-[(1-ethylpyrazol-4-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine has a molecular weight of 275.37 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrazol-4-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 115815758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).