1-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-4-amine

C13H16FN3O — CID 54939751

IUPAC1-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-4-amine
SMILESCCn1cc(NCc2ccc(OC)c(F)c2)cn1
InChIInChI=1S/C13H16FN3O/c1-3-17-9-11(8-16-17)15-7-10-4-5-13(18-2)12(14)6-10/h4-6,8-9,15H,3,7H2,1-2H3
InChIKeyXZHYOIJUJMDDNQ-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.66
Rot. Bonds5

About 1-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-4-amine

1-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-4-amine (PubChem CID 54939751) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 1-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-4-amine.

Molecular Properties

Compound Name1-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-4-amine
PubChem CID54939751
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name1-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-4-amine
SMILESCCn1cc(NCc2ccc(OC)c(F)c2)cn1
InChIInChI=1S/C13H16FN3O/c1-3-17-9-11(8-16-17)15-7-10-4-5-13(18-2)12(14)6-10/h4-6,8-9,15H,3,7H2,1-2H3
InChIKeyXZHYOIJUJMDDNQ-UHFFFAOYSA-N
XLogP2.66
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-4-amine
CID 19625859
1-ethyl-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-4-amine
CID 19625865
4-[[(1-ethylpyrazol-4-yl)amino]methyl]-2,6-dimethoxyphenol
CID 19625872
N-[(1-ethylpyrazol-4-yl)methyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 77085890
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-ethylpyrazol-4-amine
CID 43776973
1-ethyl-N-[(2-methoxyphenyl)methyl]pyrazol-4-amine
CID 19625854
4-[[(1-ethylpyrazol-4-yl)amino]methyl]phenol
CID 19627559
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(2-methoxyethyl)pyrazol-4-amine
CID 65021511
2-[4-[(4-methoxy-3-propoxyphenyl)methylamino]pyrazol-1-yl]ethanol
CID 110928951
1-benzyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]pyrazol-4-amine
CID 113224396
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxy-3-methylaniline
CID 61059639
N-[(2,4-difluorophenyl)methyl]-1-ethylpyrazol-4-amine
CID 43543559

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-4-amine?
The IUPAC name of 1-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-4-amine (CID 54939751) is 1-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-4-amine.
What is the SMILES notation for 1-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-4-amine?
The canonical SMILES for 1-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-4-amine is CCn1cc(NCc2ccc(OC)c(F)c2)cn1.
What is the InChIKey of 1-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-4-amine?
The InChIKey is XZHYOIJUJMDDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-3-17-9-11(8-16-17)15-7-10-4-5-13(18-2)12(14)6-10/h4-6,8-9,15H,3,7H2,1-2H3.
What are the key properties of 1-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-4-amine?
1-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-4-amine has a molecular weight of 249.29 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 1-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-4-amine is sourced from PubChem (CID 54939751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).