4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline

C12H14FN3O — CID 19627213

IUPAC4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline
SMILESCc1c(COc2ccc(N)cc2F)cnn1C
InChIInChI=1S/C12H14FN3O/c1-8-9(6-15-16(8)2)7-17-12-4-3-10(14)5-11(12)13/h3-6H,7,14H2,1-2H3
InChIKeyFOSMDRHULLGTKV-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.03
Rot. Bonds3

About 4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline

4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline (PubChem CID 19627213) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline
PubChem CID19627213
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline
SMILESCc1c(COc2ccc(N)cc2F)cnn1C
InChIInChI=1S/C12H14FN3O/c1-8-9(6-15-16(8)2)7-17-12-4-3-10(14)5-11(12)13/h3-6H,7,14H2,1-2H3
InChIKeyFOSMDRHULLGTKV-UHFFFAOYSA-N
XLogP2.03
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.03
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

CID 11242617
CID 11242617
CID 12238131
CID 12238131
CID 11195591
CID 11195591
CID 44366980
CID 44366980
CID 138471374
CID 138471374
CID 21722232
CID 21722232
CID 16187267
CID 16187267
CID 16190912
CID 16190912
CID 16192017
CID 16192017
CID 24793276
CID 24793276
CID 11229979
CID 11229979
CID 67120062
CID 67120062

Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline?
The IUPAC name of 4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline (CID 19627213) is 4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline.
What is the SMILES notation for 4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline?
The canonical SMILES for 4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline is Cc1c(COc2ccc(N)cc2F)cnn1C.
What is the InChIKey of 4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline?
The InChIKey is FOSMDRHULLGTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-8-9(6-15-16(8)2)7-17-12-4-3-10(14)5-11(12)13/h3-6H,7,14H2,1-2H3.
What are the key properties of 4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline?
4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline has a molecular weight of 235.26 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluoroaniline is sourced from PubChem (CID 19627213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).