N-[(2-fluoro-3-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine

C16H22FN3O — CID 105174720

IUPACN-[(2-fluoro-3-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cccc(OC)c1F)c1c(C)nn(C)c1C
InChIInChI=1S/C16H22FN3O/c1-6-18-16(14-10(2)19-20(4)11(14)3)12-8-7-9-13(21-5)15(12)17/h7-9,16,18H,6H2,1-5H3
InChIKeyCBMPPFCSEKKZOX-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.88
Rot. Bonds5

About N-[(2-fluoro-3-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine

N-[(2-fluoro-3-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine (PubChem CID 105174720) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is N-[(2-fluoro-3-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-fluoro-3-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
PubChem CID105174720
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC NameN-[(2-fluoro-3-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cccc(OC)c1F)c1c(C)nn(C)c1C
InChIInChI=1S/C16H22FN3O/c1-6-18-16(14-10(2)19-20(4)11(14)3)12-8-7-9-13(21-5)15(12)17/h7-9,16,18H,6H2,1-5H3
InChIKeyCBMPPFCSEKKZOX-UHFFFAOYSA-N
XLogP2.88
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-fluoro-3-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methanol
CID 105121006
N-[(5-chloro-2-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 105140902
N-[(2-fluoro-3-methoxyphenyl)-(2-methoxyphenyl)methyl]ethanamine
CID 82793003
N-[(2-fluoro-3-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 82808028
N-[(2-fluoro-3-methoxyphenyl)-(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 82791652
N-[(2-fluoro-3-methoxyphenyl)-(3-methyl-2-pyridinyl)methyl]ethanamine
CID 82808223
N-[(3,5-difluorophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 82791869
N-[(2-fluoro-3-methoxyphenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 82791784
N-[(2-fluoro-3-methoxyphenyl)-(6-methoxypyrimidin-4-yl)methyl]ethanamine
CID 102951729
N-[(4-chlorophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 82807477
N-[(2-fluoro-3-methoxyphenyl)-(furan-2-yl)methyl]ethanamine
CID 82808349
N-[(2-fluoro-3-methoxyphenyl)-pyridazin-4-ylmethyl]ethanamine
CID 105174724

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(2-fluoro-3-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine (CID 105174720) is N-[(2-fluoro-3-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-fluoro-3-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-fluoro-3-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine is CCNC(c1cccc(OC)c1F)c1c(C)nn(C)c1C.
What is the InChIKey of N-[(2-fluoro-3-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is CBMPPFCSEKKZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-6-18-16(14-10(2)19-20(4)11(14)3)12-8-7-9-13(21-5)15(12)17/h7-9,16,18H,6H2,1-5H3.
What are the key properties of N-[(2-fluoro-3-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine?
N-[(2-fluoro-3-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 291.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3-methoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 105174720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).