ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate

C16H29N3O2 — CID 116631446

IUPACethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate
SMILESCCCCCCCCNCc1c(C(=O)OCC)cnn1C
InChIInChI=1S/C16H29N3O2/c1-4-6-7-8-9-10-11-17-13-15-14(12-18-19(15)3)16(20)21-5-2/h12,17H,4-11,13H2,1-3H3
InChIKeyLAFBVLUJXKHOPW-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.05
Rot. Bonds11

About ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate

ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate (PubChem CID 116631446) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate
PubChem CID116631446
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Nameethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate
SMILESCCCCCCCCNCc1c(C(=O)OCC)cnn1C
InChIInChI=1S/C16H29N3O2/c1-4-6-7-8-9-10-11-17-13-15-14(12-18-19(15)3)16(20)21-5-2/h12,17H,4-11,13H2,1-3H3
InChIKeyLAFBVLUJXKHOPW-UHFFFAOYSA-N
XLogP3.05
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-3-carboxylate hydrochloride
CID 132344196
ethyl 1-(pyrrolidin-3-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 145874273
ethyl 4-methyl-4H,5H,6H,7H-pyrazolo(1,5-a)pyrazine-3-carboxylate hydrochloride
CID 155970394
ethyl 1,3-dimethyl-1H-pyrazole-4-carboxylate
CID 10313289
Ethyl 1,5-dimethyl-1H-pyrazole-4-carboxylate
CID 13031732
Cyclohexyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 63235160
Methyl 4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-3-carboxylate
CID 131423907
ethyl 3-(difluoromethyl)-1-[(Z)-3-(ethenylamino)-2-(methylamino)prop-2-enyl]pyrazole-4-carboxylate
CID 139505248
Methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 162335348
Ethyl 5-(difluoromethyl)-1-(piperidin-3-yl)-1H-pyrazole-4-carboxylate
CID 163396657
Ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate;hydrochloride
CID 163396721
Ethyl 5-(difluoromethyl)-1-(5,5-difluoropiperidin-3-yl)pyrazole-4-carboxylate
CID 163396722

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate (CID 116631446) is ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate is CCCCCCCCNCc1c(C(=O)OCC)cnn1C.
What is the InChIKey of ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate?
The InChIKey is LAFBVLUJXKHOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-4-6-7-8-9-10-11-17-13-15-14(12-18-19(15)3)16(20)21-5-2/h12,17H,4-11,13H2,1-3H3.
What are the key properties of ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate?
ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate has a molecular weight of 295.43 g/mol, XLogP of 3.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 116631446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).