1-(4-chloro-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)-N-methylethanamine

C13H14ClF2N3 — CID 105046655

IUPAC1-(4-chloro-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)c(F)c1)c1c(Cl)cnn1C
InChIInChI=1S/C13H14ClF2N3/c1-17-12(13-9(14)7-18-19(13)2)6-8-3-4-10(15)11(16)5-8/h3-5,7,12,17H,6H2,1-2H3
InChIKeyTYRKXHRTGPGYAI-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.85
Rot. Bonds4

About 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)-N-methylethanamine

1-(4-chloro-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)-N-methylethanamine (PubChem CID 105046655) has the molecular formula C13H14ClF2N3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(4-chloro-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)-N-methylethanamine
PubChem CID105046655
Molecular FormulaC13H14ClF2N3
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name1-(4-chloro-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)c(F)c1)c1c(Cl)cnn1C
InChIInChI=1S/C13H14ClF2N3/c1-17-12(13-9(14)7-18-19(13)2)6-8-3-4-10(15)11(16)5-8/h3-5,7,12,17H,6H2,1-2H3
InChIKeyTYRKXHRTGPGYAI-UHFFFAOYSA-N
XLogP2.85
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-1-methylpyrazol-5-yl)-2-(4-methoxyphenyl)-N-methylethanamine
CID 114648390
2-(3-chloro-2-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylethanamine
CID 114660124
[2-(3,4-difluorophenyl)-1-(1,4-dimethylpyrazol-5-yl)ethyl]hydrazine
CID 112742897
1-(2-chloro-4,5-difluorophenyl)-2-(3,4-difluorophenyl)-N-methylethanamine
CID 107476269
2-(4-chlorophenyl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylethanamine
CID 114647354
2-(4-chloro-3-fluorophenyl)-1-(3,5-dichloro-2-pyridinyl)-N-methylethanamine
CID 107884966
1-(4-chloro-1-methylpyrazol-5-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
CID 114648465
2-(4-chloro-3-fluorophenyl)-N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 107891786
1-(4-chloro-2-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine
CID 114651089
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-(3-fluorophenyl)-N-methylethanamine
CID 114648285
2-(3,4-dichlorophenyl)-1-(1,5-dimethylpyrazol-4-yl)-N-methylethanamine
CID 105136491
2-(4-chloro-3-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)-N-ethylethanamine
CID 107892213

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)-N-methylethanamine?
The IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)-N-methylethanamine (CID 105046655) is 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)-N-methylethanamine is CNC(Cc1ccc(F)c(F)c1)c1c(Cl)cnn1C.
What is the InChIKey of 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)-N-methylethanamine?
The InChIKey is TYRKXHRTGPGYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N3/c1-17-12(13-9(14)7-18-19(13)2)6-8-3-4-10(15)11(16)5-8/h3-5,7,12,17H,6H2,1-2H3.
What are the key properties of 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)-N-methylethanamine?
1-(4-chloro-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)-N-methylethanamine has a molecular weight of 285.73 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)-N-methylethanamine is sourced from PubChem (CID 105046655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).