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

C18H26F3N3O3 — CID 120530196

IUPAC1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)Cc2c(C)nn(CC(F)(F)F)c2C)(C(=O)O)CC1
InChIInChI=1S/C18H26F3N3O3/c1-4-13-5-7-17(8-6-13,16(26)27)22-15(25)9-14-11(2)23-24(12(14)3)10-18(19,20)21/h13H,4-10H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyDNSCPVMTCKMYPI-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.14
Rot. Bonds6

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

1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 120530196) has the molecular formula C18H26F3N3O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-4-ethylcyclohexane-1-carboxylic acid
PubChem CID120530196
Molecular FormulaC18H26F3N3O3
Molecular Weight389.42 g/mol
Exact Mass389.19
IUPAC Name1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)Cc2c(C)nn(CC(F)(F)F)c2C)(C(=O)O)CC1
InChIInChI=1S/C18H26F3N3O3/c1-4-13-5-7-17(8-6-13,16(26)27)22-15(25)9-14-11(2)23-24(12(14)3)10-18(19,20)21/h13H,4-10H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyDNSCPVMTCKMYPI-UHFFFAOYSA-N
XLogP3.14
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530603
4-ethyl-1-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 120530140
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 84594659
1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120540482
3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]butanoic acid
CID 120522821
1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
CID 120512711
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 154740009
2-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-N,N,2-trimethylpropanamide
CID 75436467
6-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]hexanoic acid
CID 120522589
4-ethyl-1-(hexanoylamino)cyclohexane-1-carboxylic acid
CID 43341491
3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]propanoic acid
CID 154847896
1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid
CID 122108101

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-4-ethylcyclohexane-1-carboxylic acid (CID 120530196) is 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(NC(=O)Cc2c(C)nn(CC(F)(F)F)c2C)(C(=O)O)CC1.
What is the InChIKey of 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is DNSCPVMTCKMYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O3/c1-4-13-5-7-17(8-6-13,16(26)27)22-15(25)9-14-11(2)23-24(12(14)3)10-18(19,20)21/h13H,4-10H2,1-3H3,(H,22,25)(H,26,27).
What are the key properties of 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-4-ethylcyclohexane-1-carboxylic acid?
1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 389.42 g/mol, XLogP of 3.14, 6 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]-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 120530196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).