5-methyl-1-(2-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide;hydrochloride

C19H25ClF3N5O — CID 120811554

IUPAC5-methyl-1-(2-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide;hydrochloride
SMILESCc1ccccc1-n1ncc(C(=O)NCC(N2CCNCC2)C(F)(F)F)c1C.Cl
InChIInChI=1S/C19H24F3N5O.ClH/c1-13-5-3-4-6-16(13)27-14(2)15(11-25-27)18(28)24-12-17(19(20,21)22)26-9-7-23-8-10-26;/h3-6,11,17,23H,7-10,12H2,1-2H3,(H,24,28);1H
InChIKeyMXXQEERGPUFLSL-UHFFFAOYSA-N
MW431.89 g/mol
LogP2.48
Rot. Bonds5

About 5-methyl-1-(2-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide;hydrochloride

5-methyl-1-(2-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide;hydrochloride (PubChem CID 120811554) has the molecular formula C19H25ClF3N5O and a molecular weight of 431.89 g/mol. Its IUPAC name is 5-methyl-1-(2-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-methyl-1-(2-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide;hydrochloride
PubChem CID120811554
Molecular FormulaC19H25ClF3N5O
Molecular Weight431.89 g/mol
Exact Mass431.17
IUPAC Name5-methyl-1-(2-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide;hydrochloride
SMILESCc1ccccc1-n1ncc(C(=O)NCC(N2CCNCC2)C(F)(F)F)c1C.Cl
InChIInChI=1S/C19H24F3N5O.ClH/c1-13-5-3-4-6-16(13)27-14(2)15(11-25-27)18(28)24-12-17(19(20,21)22)26-9-7-23-8-10-26;/h3-6,11,17,23H,7-10,12H2,1-2H3,(H,24,28);1H
InChIKeyMXXQEERGPUFLSL-UHFFFAOYSA-N
XLogP2.48
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.89
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-1-pyridin-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide;dihydrochloride
CID 120810988
2-(methanesulfonamido)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120813828
4-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide;hydrochloride
CID 120811888
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
3-methyl-1-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide
CID 120813285
2,6-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-3-carboxamide
CID 120811797
2-anilino-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120811339
2-ethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811350
2,5-dimethyl-1-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
CID 120813412
6-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride
CID 120811330
5-methyl-1-(2-methylphenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide;hydrochloride
CID 119510623

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of 5-methyl-1-(2-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide;hydrochloride (CID 120811554) is 5-methyl-1-(2-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 5-methyl-1-(2-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for 5-methyl-1-(2-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide;hydrochloride is Cc1ccccc1-n1ncc(C(=O)NCC(N2CCNCC2)C(F)(F)F)c1C.Cl.
What is the InChIKey of 5-methyl-1-(2-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide;hydrochloride?
The InChIKey is MXXQEERGPUFLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O.ClH/c1-13-5-3-4-6-16(13)27-14(2)15(11-25-27)18(28)24-12-17(19(20,21)22)26-9-7-23-8-10-26;/h3-6,11,17,23H,7-10,12H2,1-2H3,(H,24,28);1H.
What are the key properties of 5-methyl-1-(2-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide;hydrochloride?
5-methyl-1-(2-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide;hydrochloride has a molecular weight of 431.89 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 120811554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).