3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]aniline

C12H14FN3O — CID 152729266

IUPAC3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]aniline
SMILESCOCCn1cc(-c2ccc(N)cc2F)cn1
InChIInChI=1S/C12H14FN3O/c1-17-5-4-16-8-9(7-15-16)11-3-2-10(14)6-12(11)13/h2-3,6-8H,4-5,14H2,1H3
InChIKeyZXGNHMUNEVUCQJ-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.92
Rot. Bonds4

About 3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]aniline

3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]aniline (PubChem CID 152729266) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]aniline
PubChem CID152729266
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]aniline
SMILESCOCCn1cc(-c2ccc(N)cc2F)cn1
InChIInChI=1S/C12H14FN3O/c1-17-5-4-16-8-9(7-15-16)11-3-2-10(14)6-12(11)13/h2-3,6-8H,4-5,14H2,1H3
InChIKeyZXGNHMUNEVUCQJ-UHFFFAOYSA-N
XLogP1.92
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2-Fluoro-benzyl)-1H-pyrazol-4-ylamine
CID 4362222
4-(1H-pyrazol-1-ylmethyl)aniline
CID 2764412
4-(1-Methyl-1H-pyrazol-3-yl)-phenylamine
CID 18526375
1-((4-Fluorophenyl)methyl)-1H-pyrazol-4-amine
CID 573282
N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-methoxy-N-methylethanamine
CID 16187753
N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-ethoxy-1-propanamine
CID 16188424
N-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyl-3-morpholin-4-ylpropan-1-amine
CID 16188428
Ethyl 2-[3-methyl-4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate
CID 135371771
Ethyl 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate
CID 135372388
2-[4-[2-[4-(Trifluoromethyl)anilino]phenyl]pyrazol-1-yl]ethanol
CID 142468276
N-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-(2-methoxyethyl)propan-2-amine
CID 16190067
1-[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine
CID 16190145

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]aniline?
The IUPAC name of 3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]aniline (CID 152729266) is 3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]aniline.
What is the SMILES notation for 3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]aniline?
The canonical SMILES for 3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]aniline is COCCn1cc(-c2ccc(N)cc2F)cn1.
What is the InChIKey of 3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]aniline?
The InChIKey is ZXGNHMUNEVUCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-17-5-4-16-8-9(7-15-16)11-3-2-10(14)6-12(11)13/h2-3,6-8H,4-5,14H2,1H3.
What are the key properties of 3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]aniline?
3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]aniline has a molecular weight of 235.26 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]aniline is sourced from PubChem (CID 152729266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).