1-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;dichloromethane;tribromoborane

C46H46BBr3Cl4F6N6O4 — CID 162163375

IUPAC1-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;dichloromethane;tribromoborane
SMILESBrB(Br)Br.CCC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1CO)c1cccc(C(F)(F)F)c1.CCC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1COC)c1cccc(C(F)(F)F)c1.ClCCl
InChIInChI=1S/C23H23ClF3N3O2.C22H21ClF3N3O2.CH2Cl2.BBr3/c1-3-5-20(15-6-4-7-16(12-15)23(25,26)27)29-22(31)19-13-28-30(21(19)14-32-2)18-10-8-17(24)9-11-18;1-2-4-19(14-5-3-6-15(11-14)22(24,25)26)28-21(31)18-12-27-29(20(18)13-30)17-9-7-16(23)8-10-17;2-1-3;2-1(3)4/h4,6-13,20H,3,5,14H2,1-2H3,(H,29,31);3,5-12,19,30H,2,4,13H2,1H3,(H,28,31);1H2;/t20-;19-;;/m00../s1
InChIKeyZMUHXXIZXXQDKT-STQQFBBDSA-N
MW1253.24 g/mol
LogP14.85
Rot. Bonds15

About 1-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;dichloromethane;tribromoborane

1-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;dichloromethane;tribromoborane (PubChem CID 162163375) has the molecular formula C46H46BBr3Cl4F6N6O4 and a molecular weight of 1253.24 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;dichloromethane;tribromoborane.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;dichloromethane;tribromoborane
PubChem CID162163375
Molecular FormulaC46H46BBr3Cl4F6N6O4
Molecular Weight1253.24 g/mol
Exact Mass1247.99
IUPAC Name1-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;dichloromethane;tribromoborane
SMILESBrB(Br)Br.CCC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1CO)c1cccc(C(F)(F)F)c1.CCC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1COC)c1cccc(C(F)(F)F)c1.ClCCl
InChIInChI=1S/C23H23ClF3N3O2.C22H21ClF3N3O2.CH2Cl2.BBr3/c1-3-5-20(15-6-4-7-16(12-15)23(25,26)27)29-22(31)19-13-28-30(21(19)14-32-2)18-10-8-17(24)9-11-18;1-2-4-19(14-5-3-6-15(11-14)22(24,25)26)28-21(31)18-12-27-29(20(18)13-30)17-9-7-16(23)8-10-17;2-1-3;2-1(3)4/h4,6-13,20H,3,5,14H2,1-2H3,(H,29,31);3,5-12,19,30H,2,4,13H2,1H3,(H,28,31);1H2;/t20-;19-;;/m00../s1
InChIKeyZMUHXXIZXXQDKT-STQQFBBDSA-N
XLogP14.85
TPSA123.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001253.24
LogP ≤ 514.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;dichloromethane;tribromoborane?
The IUPAC name of 1-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;dichloromethane;tribromoborane (CID 162163375) is 1-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;dichloromethane;tribromoborane.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;dichloromethane;tribromoborane?
The canonical SMILES for 1-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;dichloromethane;tribromoborane is BrB(Br)Br.CCC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1CO)c1cccc(C(F)(F)F)c1.CCC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1COC)c1cccc(C(F)(F)F)c1.ClCCl.
What is the InChIKey of 1-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;dichloromethane;tribromoborane?
The InChIKey is ZMUHXXIZXXQDKT-STQQFBBDSA-N. The full InChI is InChI=1S/C23H23ClF3N3O2.C22H21ClF3N3O2.CH2Cl2.BBr3/c1-3-5-20(15-6-4-7-16(12-15)23(25,26)27)29-22(31)19-13-28-30(21(19)14-32-2)18-10-8-17(24)9-11-18;1-2-4-19(14-5-3-6-15(11-14)22(24,25)26)28-21(31)18-12-27-29(20(18)13-30)17-9-7-16(23)8-10-17;2-1-3;2-1(3)4/h4,6-13,20H,3,5,14H2,1-2H3,(H,29,31);3,5-12,19,30H,2,4,13H2,1H3,(H,28,31);1H2;/t20-;19-;;/m00../s1.
What are the key properties of 1-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;dichloromethane;tribromoborane?
1-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;dichloromethane;tribromoborane has a molecular weight of 1253.24 g/mol, XLogP of 14.85, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;dichloromethane;tribromoborane is sourced from PubChem (CID 162163375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).