ethyl 5-[[(3,5-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylate

C16H27N3O2 — CID 116631256

IUPACethyl 5-[[(3,5-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNC1CC(C)CC(C)C1
InChIInChI=1S/C16H27N3O2/c1-5-21-16(20)14-9-18-19(4)15(14)10-17-13-7-11(2)6-12(3)8-13/h9,11-13,17H,5-8,10H2,1-4H3
InChIKeyMVKAHFKVEOLYAV-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.51
Rot. Bonds5

About ethyl 5-[[(3,5-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylate

ethyl 5-[[(3,5-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylate (PubChem CID 116631256) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is ethyl 5-[[(3,5-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(3,5-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylate
PubChem CID116631256
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nameethyl 5-[[(3,5-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNC1CC(C)CC(C)C1
InChIInChI=1S/C16H27N3O2/c1-5-21-16(20)14-9-18-19(4)15(14)10-17-13-7-11(2)6-12(3)8-13/h9,11-13,17H,5-8,10H2,1-4H3
InChIKeyMVKAHFKVEOLYAV-UHFFFAOYSA-N
XLogP2.51
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-methyl-5-[[(2-methylcyclopropyl)amino]methyl]pyrazole-4-carboxylate
CID 116631108
ethyl 5-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631475
ethyl 5-[(dicyclopropylmethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630971
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277
ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630781
ethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate
CID 116630695
ethyl 1-methyl-5-[[(1-methylcyclohexyl)amino]methyl]pyrazole-4-carboxylate
CID 116631047
ethyl 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1-methylpyrazole-4-carboxylate
CID 116632429
ethyl 1-methyl-5-[[(1-methylcyclobutyl)methylamino]methyl]pyrazole-4-carboxylate
CID 114107897
ethyl 5-[(1-hydroxybutan-2-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630783
ethyl 5-[(2,6-dimethylthiomorpholin-4-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 116632169
ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate
CID 116631446

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(3,5-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[(3,5-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylate (CID 116631256) is ethyl 5-[[(3,5-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[(3,5-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[(3,5-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CNC1CC(C)CC(C)C1.
What is the InChIKey of ethyl 5-[[(3,5-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is MVKAHFKVEOLYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-5-21-16(20)14-9-18-19(4)15(14)10-17-13-7-11(2)6-12(3)8-13/h9,11-13,17H,5-8,10H2,1-4H3.
What are the key properties of ethyl 5-[[(3,5-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[(3,5-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(3,5-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 116631256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).