3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide

C22H20BrCl2F3N4O — CID 15987000

IUPAC3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide
SMILESO=C(NN1CCCCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Br)cc2)C1C(F)(F)F
InChIInChI=1S/C22H20BrCl2F3N4O/c23-14-6-4-13(5-7-14)20-18(22(26,27)28)19(21(33)30-31-10-2-1-3-11-31)29-32(20)17-9-8-15(24)12-16(17)25/h4-9,12,18,20H,1-3,10-11H2,(H,30,33)
InChIKeyNUUNBUDXDOFDLG-UHFFFAOYSA-N
MW564.23 g/mol
LogP6.37
Rot. Bonds4

About 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide

3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide (PubChem CID 15987000) has the molecular formula C22H20BrCl2F3N4O and a molecular weight of 564.23 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide
PubChem CID15987000
Molecular FormulaC22H20BrCl2F3N4O
Molecular Weight564.23 g/mol
Exact Mass562.01
IUPAC Name3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide
SMILESO=C(NN1CCCCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Br)cc2)C1C(F)(F)F
InChIInChI=1S/C22H20BrCl2F3N4O/c23-14-6-4-13(5-7-14)20-18(22(26,27)28)19(21(33)30-31-10-2-1-3-11-31)29-32(20)17-9-8-15(24)12-16(17)25/h4-9,12,18,20H,1-3,10-11H2,(H,30,33)
InChIKeyNUUNBUDXDOFDLG-UHFFFAOYSA-N
XLogP6.37
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.23
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide (CID 15987000) is 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide is O=C(NN1CCCCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Br)cc2)C1C(F)(F)F.
What is the InChIKey of 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is NUUNBUDXDOFDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrCl2F3N4O/c23-14-6-4-13(5-7-14)20-18(22(26,27)28)19(21(33)30-31-10-2-1-3-11-31)29-32(20)17-9-8-15(24)12-16(17)25/h4-9,12,18,20H,1-3,10-11H2,(H,30,33).
What are the key properties of 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide?
3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 564.23 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 15987000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).