1-[3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine

C14H18ClN3O — CID 81154804

IUPAC1-[3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine
SMILESCNCc1ccc(Oc2c(C)nn(C)c2C)c(Cl)c1
InChIInChI=1S/C14H18ClN3O/c1-9-14(10(2)18(4)17-9)19-13-6-5-11(8-16-3)7-12(13)15/h5-7,16H,8H2,1-4H3
InChIKeyRZIDBHRTOHMUBR-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.20
Rot. Bonds4

About 1-[3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine

1-[3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine (PubChem CID 81154804) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 1-[3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine
PubChem CID81154804
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name1-[3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine
SMILESCNCc1ccc(Oc2c(C)nn(C)c2C)c(Cl)c1
InChIInChI=1S/C14H18ClN3O/c1-9-14(10(2)18(4)17-9)19-13-6-5-11(8-16-3)7-12(13)15/h5-7,16H,8H2,1-4H3
InChIKeyRZIDBHRTOHMUBR-UHFFFAOYSA-N
XLogP3.20
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzaldehyde
CID 81151684
1-[3-bromo-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]-N-methylmethanamine
CID 102773751
1-[4-fluoro-3-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]-N-methylmethanamine
CID 107457780
1-[3-chloro-4-(4-chloro-2-methylphenoxy)phenyl]-N-methylmethanamine
CID 81154995
1-[5-(2-chloro-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 54880706
1-[4-(5-bromo-2-chlorophenoxy)-3-chlorophenyl]-N-methylmethanamine
CID 81154583
1-[3-(2-chloro-4-methylphenoxy)-4-methylphenyl]-N-methylmethanamine
CID 105407266
1-[3-(2,4-dichlorophenoxy)-4-methylphenyl]-N-methylmethanamine
CID 105406792
1-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine
CID 116802117
1-[3-chloro-4-(2-chloro-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81151385
1-[3-chloro-4-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
CID 81155007
1-[3-chloro-4-(2,5-difluorophenoxy)phenyl]-N-methylmethanamine
CID 81155141

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine (CID 81154804) is 1-[3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine is CNCc1ccc(Oc2c(C)nn(C)c2C)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine?
The InChIKey is RZIDBHRTOHMUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-9-14(10(2)18(4)17-9)19-13-6-5-11(8-16-3)7-12(13)15/h5-7,16H,8H2,1-4H3.
What are the key properties of 1-[3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine?
1-[3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine has a molecular weight of 279.77 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine is sourced from PubChem (CID 81154804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).