N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-methoxycyclohexane-1-carboxylic acid;N-[4-(4-methoxycyclohexyl)-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride

C43H54ClF6N7O7 — CID 160767116

IUPACN-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-methoxycyclohexane-1-carboxylic acid;N-[4-(4-methoxycyclohexyl)-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
SMILESCOC1CCC(C(=O)CCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1.COC1CCC(C(=O)O)CC1.Cl.NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C22H26F3N3O3.C13H13F3N4O.C8H14O3.ClH/c1-31-17-11-9-15(10-12-17)19(29)8-5-13-26-21(30)18-14-28(16-6-3-2-4-7-16)27-20(18)22(23,24)25;14-13(15,16)11-10(12(21)18-7-6-17)8-20(19-11)9-4-2-1-3-5-9;1-11-7-4-2-6(3-5-7)8(9)10;/h2-4,6-7,14-15,17H,5,8-13H2,1H3,(H,26,30);1-5,8H,6-7,17H2,(H,18,21);6-7H,2-5H2,1H3,(H,9,10);1H
InChIKeyDWTMFABIJATFKA-UHFFFAOYSA-N
MW930.39 g/mol
LogP7.45
Rot. Bonds14

About N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-methoxycyclohexane-1-carboxylic acid;N-[4-(4-methoxycyclohexyl)-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride

N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-methoxycyclohexane-1-carboxylic acid;N-[4-(4-methoxycyclohexyl)-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride (PubChem CID 160767116) has the molecular formula C43H54ClF6N7O7 and a molecular weight of 930.39 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-methoxycyclohexane-1-carboxylic acid;N-[4-(4-methoxycyclohexyl)-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-methoxycyclohexane-1-carboxylic acid;N-[4-(4-methoxycyclohexyl)-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
PubChem CID160767116
Molecular FormulaC43H54ClF6N7O7
Molecular Weight930.39 g/mol
Exact Mass929.37
IUPAC NameN-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-methoxycyclohexane-1-carboxylic acid;N-[4-(4-methoxycyclohexyl)-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
SMILESCOC1CCC(C(=O)CCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1.COC1CCC(C(=O)O)CC1.Cl.NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C22H26F3N3O3.C13H13F3N4O.C8H14O3.ClH/c1-31-17-11-9-15(10-12-17)19(29)8-5-13-26-21(30)18-14-28(16-6-3-2-4-7-16)27-20(18)22(23,24)25;14-13(15,16)11-10(12(21)18-7-6-17)8-20(19-11)9-4-2-1-3-5-9;1-11-7-4-2-6(3-5-7)8(9)10;/h2-4,6-7,14-15,17H,5,8-13H2,1H3,(H,26,30);1-5,8H,6-7,17H2,(H,18,21);6-7H,2-5H2,1H3,(H,9,10);1H
InChIKeyDWTMFABIJATFKA-UHFFFAOYSA-N
XLogP7.45
TPSA192.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.39
LogP ≤ 57.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-methoxycyclohexane-1-carboxylic acid;N-[4-(4-methoxycyclohexyl)-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-methoxycyclohexane-1-carboxylic acid;N-[4-(4-methoxycyclohexyl)-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-methoxycyclohexane-1-carboxylic acid;N-[4-(4-methoxycyclohexyl)-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride (CID 160767116) is N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-methoxycyclohexane-1-carboxylic acid;N-[4-(4-methoxycyclohexyl)-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-methoxycyclohexane-1-carboxylic acid;N-[4-(4-methoxycyclohexyl)-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-methoxycyclohexane-1-carboxylic acid;N-[4-(4-methoxycyclohexyl)-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride is COC1CCC(C(=O)CCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1.COC1CCC(C(=O)O)CC1.Cl.NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-methoxycyclohexane-1-carboxylic acid;N-[4-(4-methoxycyclohexyl)-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride?
The InChIKey is DWTMFABIJATFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3.C13H13F3N4O.C8H14O3.ClH/c1-31-17-11-9-15(10-12-17)19(29)8-5-13-26-21(30)18-14-28(16-6-3-2-4-7-16)27-20(18)22(23,24)25;14-13(15,16)11-10(12(21)18-7-6-17)8-20(19-11)9-4-2-1-3-5-9;1-11-7-4-2-6(3-5-7)8(9)10;/h2-4,6-7,14-15,17H,5,8-13H2,1H3,(H,26,30);1-5,8H,6-7,17H2,(H,18,21);6-7H,2-5H2,1H3,(H,9,10);1H.
What are the key properties of N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-methoxycyclohexane-1-carboxylic acid;N-[4-(4-methoxycyclohexyl)-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride?
N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-methoxycyclohexane-1-carboxylic acid;N-[4-(4-methoxycyclohexyl)-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride has a molecular weight of 930.39 g/mol, XLogP of 7.45, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-methoxycyclohexane-1-carboxylic acid;N-[4-(4-methoxycyclohexyl)-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 160767116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).