5-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C22H29F3N4O — CID 55716702

IUPAC5-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCCCN2CCC(C)CC2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H29F3N4O/c1-16-8-12-28(13-9-16)11-4-3-10-26-21(30)20-15-27-29(17(20)2)19-7-5-6-18(14-19)22(23,24)25/h5-7,14-16H,3-4,8-13H2,1-2H3,(H,26,30)
InChIKeyTXHVSDNQFZUUHS-UHFFFAOYSA-N
MW422.50 g/mol
LogP4.44
Rot. Bonds7

About 5-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

5-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 55716702) has the molecular formula C22H29F3N4O and a molecular weight of 422.50 g/mol. Its IUPAC name is 5-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID55716702
Molecular FormulaC22H29F3N4O
Molecular Weight422.50 g/mol
Exact Mass422.23
IUPAC Name5-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCCCN2CCC(C)CC2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H29F3N4O/c1-16-8-12-28(13-9-16)11-4-3-10-26-21(30)20-15-27-29(17(20)2)19-7-5-6-18(14-19)22(23,24)25/h5-7,14-16H,3-4,8-13H2,1-2H3,(H,26,30)
InChIKeyTXHVSDNQFZUUHS-UHFFFAOYSA-N
XLogP4.44
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 119384459
N-(2-aminoethyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;hydrochloride
CID 119384458
N-ethyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 51335286
N-(1-ethylpiperidin-4-yl)-N,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 86989029
N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55693687
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 119458219
5-methyl-N-(2-pyridin-3-ylethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 30768894
5-methyl-N-(2-thiophen-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 36701413
N-(3,5-difluorophenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 18290570
N-cyclohexyl-N-cyclopropyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 47024593
5-methyl-N-[4-(propylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55893687
N-[3-(aminomethyl)pentan-3-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 119571003

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 55716702) is 5-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is Cc1c(C(=O)NCCCCN2CCC(C)CC2)cnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is TXHVSDNQFZUUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O/c1-16-8-12-28(13-9-16)11-4-3-10-26-21(30)20-15-27-29(17(20)2)19-7-5-6-18(14-19)22(23,24)25/h5-7,14-16H,3-4,8-13H2,1-2H3,(H,26,30).
What are the key properties of 5-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
5-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 422.50 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55716702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).