1-[(3-chloro-4-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-amine

C12H13ClFN3O — CID 19618490

IUPAC1-[(3-chloro-4-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-amine
SMILESCc1nn(COc2ccc(F)c(Cl)c2)c(C)c1N
InChIInChI=1S/C12H13ClFN3O/c1-7-12(15)8(2)17(16-7)6-18-9-3-4-11(14)10(13)5-9/h3-5H,6,15H2,1-2H3
InChIKeySCYLGLMWFXYTKM-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.91
Rot. Bonds3

About 1-[(3-chloro-4-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-amine

1-[(3-chloro-4-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-amine (PubChem CID 19618490) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-amine.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-amine
PubChem CID19618490
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC Name1-[(3-chloro-4-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-amine
SMILESCc1nn(COc2ccc(F)c(Cl)c2)c(C)c1N
InChIInChI=1S/C12H13ClFN3O/c1-7-12(15)8(2)17(16-7)6-18-9-3-4-11(14)10(13)5-9/h3-5H,6,15H2,1-2H3
InChIKeySCYLGLMWFXYTKM-UHFFFAOYSA-N
XLogP2.91
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-amine;hydrochloride
CID 45052778
1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-amine
CID 82294764
3-(3-chloro-4-fluorophenoxy)propan-1-amine
CID 60729809
5-(3,4-difluorophenoxy)-1-ethyl-3-methylpyrazol-4-amine
CID 66012495
4-chloro-2-[(3-chloro-4-fluorophenoxy)methyl]-6-methylpyrimidine
CID 80664866
6-(3-chloro-4-fluorophenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-5-amine
CID 79305067
1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 7017307
3-[(3-chloro-4-fluorophenoxy)methyl]-2-methylaniline
CID 55220354
5-(3-chloro-4-fluorophenoxy)pentan-1-amine
CID 63877786
4-chloro-1-[(3,4-dichlorophenoxy)methyl]pyrazol-3-amine
CID 19618317
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde
CID 19618621
2-(3-chloro-4-fluorophenoxy)-5-(chloromethyl)-4-methylpyrimidine
CID 83184428

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-amine?
The IUPAC name of 1-[(3-chloro-4-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-amine (CID 19618490) is 1-[(3-chloro-4-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-amine.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-amine?
The canonical SMILES for 1-[(3-chloro-4-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-amine is Cc1nn(COc2ccc(F)c(Cl)c2)c(C)c1N.
What is the InChIKey of 1-[(3-chloro-4-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-amine?
The InChIKey is SCYLGLMWFXYTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c1-7-12(15)8(2)17(16-7)6-18-9-3-4-11(14)10(13)5-9/h3-5H,6,15H2,1-2H3.
What are the key properties of 1-[(3-chloro-4-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-amine?
1-[(3-chloro-4-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-amine has a molecular weight of 269.71 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-amine is sourced from PubChem (CID 19618490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).