N-[(1,3-dimethylpyrazol-4-yl)-(3-fluorophenyl)methyl]ethanamine

C14H18FN3 — CID 102803011

IUPACN-[(1,3-dimethylpyrazol-4-yl)-(3-fluorophenyl)methyl]ethanamine
SMILESCCNC(c1cccc(F)c1)c1cn(C)nc1C
InChIInChI=1S/C14H18FN3/c1-4-16-14(11-6-5-7-12(15)8-11)13-9-18(3)17-10(13)2/h5-9,14,16H,4H2,1-3H3
InChIKeyXDOCEWNGLDSPNL-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.57
Rot. Bonds4

About N-[(1,3-dimethylpyrazol-4-yl)-(3-fluorophenyl)methyl]ethanamine

N-[(1,3-dimethylpyrazol-4-yl)-(3-fluorophenyl)methyl]ethanamine (PubChem CID 102803011) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)-(3-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)-(3-fluorophenyl)methyl]ethanamine
PubChem CID102803011
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)-(3-fluorophenyl)methyl]ethanamine
SMILESCCNC(c1cccc(F)c1)c1cn(C)nc1C
InChIInChI=1S/C14H18FN3/c1-4-16-14(11-6-5-7-12(15)8-11)13-9-18(3)17-10(13)2/h5-9,14,16H,4H2,1-3H3
InChIKeyXDOCEWNGLDSPNL-UHFFFAOYSA-N
XLogP2.57
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-dimethylpyrazol-4-yl)-N-ethyl-2-(3-fluorophenyl)ethanamine
CID 102803029
(1S)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-(3-fluorophenyl)ethanamine
CID 81364940
N-[(2,6-dimethyl-3-pyridinyl)-(3-fluorophenyl)methyl]ethanamine
CID 105092816
N-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 102803457
N-[(1,3-dimethylpyrazol-4-yl)-naphthalen-1-ylmethyl]ethanamine
CID 102803470
1-(3-ethyl-1-methylpyrazol-4-yl)-1-(3-fluorophenyl)-N-methylmethanamine
CID 102812002
N-[(2,5-difluorophenyl)-(3-fluorophenyl)methyl]ethanamine
CID 43490212
N-[(2-chlorophenyl)-(3-fluorophenyl)methyl]ethanamine
CID 61030250
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-fluorophenyl)propan-1-amine
CID 114871791
N-[(1,3-dimethylpyrazol-4-yl)-thiophen-2-ylmethyl]ethanamine
CID 102803050
N-[(3-ethyl-1-methylpyrazol-4-yl)-(3-ethylphenyl)methyl]ethanamine
CID 102812685
N-[(3-ethyl-1-methylpyrazol-5-yl)-(3-fluorophenyl)methyl]ethanamine
CID 105093037

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)-(3-fluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)-(3-fluorophenyl)methyl]ethanamine (CID 102803011) is N-[(1,3-dimethylpyrazol-4-yl)-(3-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)-(3-fluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)-(3-fluorophenyl)methyl]ethanamine is CCNC(c1cccc(F)c1)c1cn(C)nc1C.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)-(3-fluorophenyl)methyl]ethanamine?
The InChIKey is XDOCEWNGLDSPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c1-4-16-14(11-6-5-7-12(15)8-11)13-9-18(3)17-10(13)2/h5-9,14,16H,4H2,1-3H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)-(3-fluorophenyl)methyl]ethanamine?
N-[(1,3-dimethylpyrazol-4-yl)-(3-fluorophenyl)methyl]ethanamine has a molecular weight of 247.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)-(3-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 102803011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).