1-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C18H22F3N5O — CID 86839426

IUPAC1-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN1CCN(Cc2cccc(NC(=O)c3cn(C)nc3C(F)(F)F)c2)CC1
InChIInChI=1S/C18H22F3N5O/c1-24-6-8-26(9-7-24)11-13-4-3-5-14(10-13)22-17(27)15-12-25(2)23-16(15)18(19,20)21/h3-5,10,12H,6-9,11H2,1-2H3,(H,22,27)
InChIKeyLUHUDQUXERVZAL-UHFFFAOYSA-N
MW381.40 g/mol
LogP2.44
Rot. Bonds4

About 1-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

1-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86839426) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is 1-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86839426
Molecular FormulaC18H22F3N5O
Molecular Weight381.40 g/mol
Exact Mass381.18
IUPAC Name1-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN1CCN(Cc2cccc(NC(=O)c3cn(C)nc3C(F)(F)F)c2)CC1
InChIInChI=1S/C18H22F3N5O/c1-24-6-8-26(9-7-24)11-13-4-3-5-14(10-13)22-17(27)15-12-25(2)23-16(15)18(19,20)21/h3-5,10,12H,6-9,11H2,1-2H3,(H,22,27)
InChIKeyLUHUDQUXERVZAL-UHFFFAOYSA-N
XLogP2.44
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-fluoro-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
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1-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
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2-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide
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1-(2-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
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4-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 86839426) is 1-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is CN1CCN(Cc2cccc(NC(=O)c3cn(C)nc3C(F)(F)F)c2)CC1.
What is the InChIKey of 1-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is LUHUDQUXERVZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O/c1-24-6-8-26(9-7-24)11-13-4-3-5-14(10-13)22-17(27)15-12-25(2)23-16(15)18(19,20)21/h3-5,10,12H,6-9,11H2,1-2H3,(H,22,27).
What are the key properties of 1-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
1-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 381.40 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86839426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).