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

C16H22F3N3O3 — CID 120512778

IUPAC1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C16H22F3N3O3/c1-10-12(11(2)22(21-10)9-16(17,18)19)8-13(23)20-15(14(24)25)6-4-3-5-7-15/h3-9H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyNXJLPARAINSTGA-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.51
Rot. Bonds5

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

1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 120512778) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID120512778
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Name1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C16H22F3N3O3/c1-10-12(11(2)22(21-10)9-16(17,18)19)8-13(23)20-15(14(24)25)6-4-3-5-7-15/h3-9H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyNXJLPARAINSTGA-UHFFFAOYSA-N
XLogP2.51
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.51
H-Bond Donors ≤ 52
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]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid (CID 120512778) is 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid is Cc1nn(CC(F)(F)F)c(C)c1CC(=O)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is NXJLPARAINSTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c1-10-12(11(2)22(21-10)9-16(17,18)19)8-13(23)20-15(14(24)25)6-4-3-5-7-15/h3-9H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 361.36 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 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]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120512778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).