3-methyl-1-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide

C18H22F3N5O — CID 120813285

IUPAC3-methyl-1-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)cc1C(=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C18H22F3N5O/c1-13-15(12-26(24-13)14-5-3-2-4-6-14)17(27)23-11-16(18(19,20)21)25-9-7-22-8-10-25/h2-6,12,16,22H,7-11H2,1H3,(H,23,27)
InChIKeyDBFGDAYUOZOGLI-UHFFFAOYSA-N
MW381.40 g/mol
LogP1.75
Rot. Bonds5

About 3-methyl-1-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide

3-methyl-1-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide (PubChem CID 120813285) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is 3-methyl-1-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-1-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide
PubChem CID120813285
Molecular FormulaC18H22F3N5O
Molecular Weight381.40 g/mol
Exact Mass381.18
IUPAC Name3-methyl-1-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)cc1C(=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C18H22F3N5O/c1-13-15(12-26(24-13)14-5-3-2-4-6-14)17(27)23-11-16(18(19,20)21)25-9-7-22-8-10-25/h2-6,12,16,22H,7-11H2,1H3,(H,23,27)
InChIKeyDBFGDAYUOZOGLI-UHFFFAOYSA-N
XLogP1.75
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-1-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-3-carboxamide;hydrochloride
CID 120813824
4-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-3-carboxamide
CID 120811961
2,6-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-3-carboxamide
CID 120811797
4-methyl-2-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-oxazole-5-carboxamide
CID 120812827
2-anilino-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120811339
2,4-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120813497
2-(methanesulfonamido)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120813829
2-propan-2-ylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120813410
1-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide
CID 120811577
2-ethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811350
2-(methanesulfonamido)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120813828
3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride
CID 120813520

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide?
The IUPAC name of 3-methyl-1-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide (CID 120813285) is 3-methyl-1-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-methyl-1-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide?
The canonical SMILES for 3-methyl-1-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide is Cc1nn(-c2ccccc2)cc1C(=O)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 3-methyl-1-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide?
The InChIKey is DBFGDAYUOZOGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O/c1-13-15(12-26(24-13)14-5-3-2-4-6-14)17(27)23-11-16(18(19,20)21)25-9-7-22-8-10-25/h2-6,12,16,22H,7-11H2,1H3,(H,23,27).
What are the key properties of 3-methyl-1-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide?
3-methyl-1-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide has a molecular weight of 381.40 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 120813285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).