1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine

C22H21ClFN5 — CID 42513438

IUPAC1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine
SMILESCN(Cc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl)Cc1nccn1C
InChIInChI=1S/C22H21ClFN5/c1-27(15-21-25-11-12-28(21)2)13-16-14-29(18-9-7-17(24)8-10-18)26-22(16)19-5-3-4-6-20(19)23/h3-12,14H,13,15H2,1-2H3
InChIKeyGDBYXRVBVZOZOQ-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.70
Rot. Bonds6

About 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine

1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine (PubChem CID 42513438) has the molecular formula C22H21ClFN5 and a molecular weight of 409.90 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine
PubChem CID42513438
Molecular FormulaC22H21ClFN5
Molecular Weight409.90 g/mol
Exact Mass409.15
IUPAC Name1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine
SMILESCN(Cc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl)Cc1nccn1C
InChIInChI=1S/C22H21ClFN5/c1-27(15-21-25-11-12-28(21)2)13-16-14-29(18-9-7-17(24)8-10-18)26-22(16)19-5-3-4-6-20(19)23/h3-12,14H,13,15H2,1-2H3
InChIKeyGDBYXRVBVZOZOQ-UHFFFAOYSA-N
XLogP4.70
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Chloranyl-6-[4-[(3-fluorophenyl)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-amine
CID 164625671
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-3-(1-(2-phenylpropan-2-yl)-1H-imidazol-4-yl)-1H-pyrazole
CID 10346644
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methyl-3-(1-(2-phenylpropan-2-yl)-1H-imidazol-4-yl)-1H-pyrazole
CID 11755189
3-(4-chlorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3804160
N-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(4-methyl-1H-imidazol-2-yl)ethanamine
CID 16192409
US10399985, Example 16
CID 118278207
3-(2-chloro-4-(1H-imidazol-1-yl)phenyl)-5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazole
CID 44576874
3-(2-chloro-4-(2-(trifluoromethyl)-1H-imidazol-1-yl)phenyl)-5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazole
CID 44576902
2-{4-[(5-chloro-1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazino}pyrimidine
CID 1484420
3-(4-chlorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4886402
3-[Bis-(4-chloro-phenyl)-imidazol-1-yl-methyl]-1H-pyrazole
CID 13669912
1-(1-Ethylpropyl)-2-ethyl-4-[2-chloro-4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine
CID 18001622

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine?
The IUPAC name of 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine (CID 42513438) is 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine is CN(Cc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl)Cc1nccn1C.
What is the InChIKey of 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine?
The InChIKey is GDBYXRVBVZOZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5/c1-27(15-21-25-11-12-28(21)2)13-16-14-29(18-9-7-17(24)8-10-18)26-22(16)19-5-3-4-6-20(19)23/h3-12,14H,13,15H2,1-2H3.
What are the key properties of 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine?
1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine has a molecular weight of 409.90 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine is sourced from PubChem (CID 42513438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).