3-methyl-5-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine

C18H25F3N6 — CID 170694226

IUPAC3-methyl-5-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine
SMILESCc1nn(CC(F)(F)F)c(Nc2ccc(CN3CCN(C)CC3)cc2)c1N
InChIInChI=1S/C18H25F3N6/c1-13-16(22)17(27(24-13)12-18(19,20)21)23-15-5-3-14(4-6-15)11-26-9-7-25(2)8-10-26/h3-6,23H,7-12,22H2,1-2H3
InChIKeyMDOTXEUBGZLHDG-UHFFFAOYSA-N
MW382.43 g/mol
LogP2.83
Rot. Bonds5

About 3-methyl-5-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine

3-methyl-5-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine (PubChem CID 170694226) has the molecular formula C18H25F3N6 and a molecular weight of 382.43 g/mol. Its IUPAC name is 3-methyl-5-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine.

Molecular Properties

Compound Name3-methyl-5-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine
PubChem CID170694226
Molecular FormulaC18H25F3N6
Molecular Weight382.43 g/mol
Exact Mass382.21
IUPAC Name3-methyl-5-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine
SMILESCc1nn(CC(F)(F)F)c(Nc2ccc(CN3CCN(C)CC3)cc2)c1N
InChIInChI=1S/C18H25F3N6/c1-13-16(22)17(27(24-13)12-18(19,20)21)23-15-5-3-14(4-6-15)11-26-9-7-25(2)8-10-26/h3-6,23H,7-12,22H2,1-2H3
InChIKeyMDOTXEUBGZLHDG-UHFFFAOYSA-N
XLogP2.83
TPSA62.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine?
The IUPAC name of 3-methyl-5-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine (CID 170694226) is 3-methyl-5-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine.
What is the SMILES notation for 3-methyl-5-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine?
The canonical SMILES for 3-methyl-5-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine is Cc1nn(CC(F)(F)F)c(Nc2ccc(CN3CCN(C)CC3)cc2)c1N.
What is the InChIKey of 3-methyl-5-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine?
The InChIKey is MDOTXEUBGZLHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N6/c1-13-16(22)17(27(24-13)12-18(19,20)21)23-15-5-3-14(4-6-15)11-26-9-7-25(2)8-10-26/h3-6,23H,7-12,22H2,1-2H3.
What are the key properties of 3-methyl-5-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine?
3-methyl-5-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine has a molecular weight of 382.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine is sourced from PubChem (CID 170694226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).