1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid

C17H24F3N3O3 — CID 120540482

IUPAC1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)N(C)C1(C(=O)O)CCCCC1
InChIInChI=1S/C17H24F3N3O3/c1-11-13(12(2)23(21-11)10-17(18,19)20)9-14(24)22(3)16(15(25)26)7-5-4-6-8-16/h4-10H2,1-3H3,(H,25,26)
InChIKeyBPLSKFVFYIHGLF-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.85
Rot. Bonds5

About 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid

1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120540482) has the molecular formula C17H24F3N3O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid
PubChem CID120540482
Molecular FormulaC17H24F3N3O3
Molecular Weight375.39 g/mol
Exact Mass375.18
IUPAC Name1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)N(C)C1(C(=O)O)CCCCC1
InChIInChI=1S/C17H24F3N3O3/c1-11-13(12(2)23(21-11)10-17(18,19)20)9-14(24)22(3)16(15(25)26)7-5-4-6-8-16/h4-10H2,1-3H3,(H,25,26)
InChIKeyBPLSKFVFYIHGLF-UHFFFAOYSA-N
XLogP2.85
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid (CID 120540482) is 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid is Cc1nn(CC(F)(F)F)c(C)c1CC(=O)N(C)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is BPLSKFVFYIHGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O3/c1-11-13(12(2)23(21-11)10-17(18,19)20)9-14(24)22(3)16(15(25)26)7-5-4-6-8-16/h4-10H2,1-3H3,(H,25,26).
What are the key properties of 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid?
1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 375.39 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120540482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).