[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate

C24H27N3O3S — CID 2580340

IUPAC[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C24H27N3O3S/c1-16-8-6-11-20(17(16)2)25-22(28)15-30-24(29)19-14-27(18-9-4-3-5-10-18)26-23(19)21-12-7-13-31-21/h3-5,7,9-10,12-14,16-17,20H,6,8,11,15H2,1-2H3,(H,25,28)/t16-,17-,20-/m1/s1
InChIKeyFEZCXRDDVKUDOY-MBOZVWFJSA-N
MW437.57 g/mol
LogP4.70
Rot. Bonds6

About [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate

[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate (PubChem CID 2580340) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
PubChem CID2580340
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C24H27N3O3S/c1-16-8-6-11-20(17(16)2)25-22(28)15-30-24(29)19-14-27(18-9-4-3-5-10-18)26-23(19)21-12-7-13-31-21/h3-5,7,9-10,12-14,16-17,20H,6,8,11,15H2,1-2H3,(H,25,28)/t16-,17-,20-/m1/s1
InChIKeyFEZCXRDDVKUDOY-MBOZVWFJSA-N
XLogP4.70
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(1-cyclopropylethylamino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 55398793
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 6600721
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 9339873
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 16530567
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 16530551
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 42978930
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 11907165
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 3559512
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624406
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-methylbenzoate
CID 16522820
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 11907963

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The IUPAC name of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate (CID 2580340) is [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The canonical SMILES for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate is C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The InChIKey is FEZCXRDDVKUDOY-MBOZVWFJSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-16-8-6-11-20(17(16)2)25-22(28)15-30-24(29)19-14-27(18-9-4-3-5-10-18)26-23(19)21-12-7-13-31-21/h3-5,7,9-10,12-14,16-17,20H,6,8,11,15H2,1-2H3,(H,25,28)/t16-,17-,20-/m1/s1.
What are the key properties of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate has a molecular weight of 437.57 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 2580340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).