3-[[4-[[cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methylpyrazole-4-carboxylic acid

C36H43F3N6O5 — CID 66778409

IUPAC3-[[4-[[cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methylpyrazole-4-carboxylic acid
SMILESCCc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1.CCc1nn(C)cc1C(=O)O
InChIInChI=1S/C29H33F3N4O3.C7H10N2O2/c1-2-25-24(18-36(35-25)23-14-10-21(11-15-23)29(30,31)32)27(19-6-4-3-5-7-19)34-22-12-8-20(9-13-22)28(39)33-17-16-26(37)38;1-3-6-5(7(10)11)4-9(2)8-6/h8-15,18-19,27,34H,2-7,16-17H2,1H3,(H,33,39)(H,37,38);4H,3H2,1-2H3,(H,10,11)
InChIKeyBKEVECKIYWAGOO-UHFFFAOYSA-N
MW696.77 g/mol
LogP7.07
Rot. Bonds12

About 3-[[4-[[cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methylpyrazole-4-carboxylic acid

3-[[4-[[cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methylpyrazole-4-carboxylic acid (PubChem CID 66778409) has the molecular formula C36H43F3N6O5 and a molecular weight of 696.77 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methylpyrazole-4-carboxylic acid
PubChem CID66778409
Molecular FormulaC36H43F3N6O5
Molecular Weight696.77 g/mol
Exact Mass696.32
IUPAC Name3-[[4-[[cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methylpyrazole-4-carboxylic acid
SMILESCCc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1.CCc1nn(C)cc1C(=O)O
InChIInChI=1S/C29H33F3N4O3.C7H10N2O2/c1-2-25-24(18-36(35-25)23-14-10-21(11-15-23)29(30,31)32)27(19-6-4-3-5-7-19)34-22-12-8-20(9-13-22)28(39)33-17-16-26(37)38;1-3-6-5(7(10)11)4-9(2)8-6/h8-15,18-19,27,34H,2-7,16-17H2,1H3,(H,33,39)(H,37,38);4H,3H2,1-2H3,(H,10,11)
InChIKeyBKEVECKIYWAGOO-UHFFFAOYSA-N
XLogP7.07
TPSA151.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.77
LogP ≤ 57.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methylpyrazole-4-carboxylic acid (CID 66778409) is 3-[[4-[[cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methylpyrazole-4-carboxylic acid is CCc1nn(-c2ccc(C(F)(F)F)cc2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1.CCc1nn(C)cc1C(=O)O.
What is the InChIKey of 3-[[4-[[cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methylpyrazole-4-carboxylic acid?
The InChIKey is BKEVECKIYWAGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O3.C7H10N2O2/c1-2-25-24(18-36(35-25)23-14-10-21(11-15-23)29(30,31)32)27(19-6-4-3-5-7-19)34-22-12-8-20(9-13-22)28(39)33-17-16-26(37)38;1-3-6-5(7(10)11)4-9(2)8-6/h8-15,18-19,27,34H,2-7,16-17H2,1H3,(H,33,39)(H,37,38);4H,3H2,1-2H3,(H,10,11).
What are the key properties of 3-[[4-[[cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methylpyrazole-4-carboxylic acid?
3-[[4-[[cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methylpyrazole-4-carboxylic acid has a molecular weight of 696.77 g/mol, XLogP of 7.07, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[cyclohexyl-[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 66778409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).