tert-butyl 1-methyl-5-[[2-(3-methyl-4-pyridinyl)ethylamino]methyl]pyrazole-4-carboxylate

C18H26N4O2 — CID 126824690

IUPACtert-butyl 1-methyl-5-[[2-(3-methyl-4-pyridinyl)ethylamino]methyl]pyrazole-4-carboxylate
SMILESCc1cnccc1CCNCc1c(C(=O)OC(C)(C)C)cnn1C
InChIInChI=1S/C18H26N4O2/c1-13-10-19-8-6-14(13)7-9-20-12-16-15(11-21-22(16)5)17(23)24-18(2,3)4/h6,8,10-11,20H,7,9,12H2,1-5H3
InChIKeyLJCCCLRKYBGUQS-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.41
Rot. Bonds6

About tert-butyl 1-methyl-5-[[2-(3-methyl-4-pyridinyl)ethylamino]methyl]pyrazole-4-carboxylate

tert-butyl 1-methyl-5-[[2-(3-methyl-4-pyridinyl)ethylamino]methyl]pyrazole-4-carboxylate (PubChem CID 126824690) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl 1-methyl-5-[[2-(3-methyl-4-pyridinyl)ethylamino]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methyl-5-[[2-(3-methyl-4-pyridinyl)ethylamino]methyl]pyrazole-4-carboxylate
PubChem CID126824690
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Nametert-butyl 1-methyl-5-[[2-(3-methyl-4-pyridinyl)ethylamino]methyl]pyrazole-4-carboxylate
SMILESCc1cnccc1CCNCc1c(C(=O)OC(C)(C)C)cnn1C
InChIInChI=1S/C18H26N4O2/c1-13-10-19-8-6-14(13)7-9-20-12-16-15(11-21-22(16)5)17(23)24-18(2,3)4/h6,8,10-11,20H,7,9,12H2,1-5H3
InChIKeyLJCCCLRKYBGUQS-UHFFFAOYSA-N
XLogP2.41
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-methyl-5-[2-(3-methyl-4-pyridinyl)ethylcarbamoylamino]pyrazole-4-carboxylate
CID 126820412
1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid
CID 116630850
ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630781
tert-butyl 1,5-dimethylpyrazole-4-carboxylate
CID 63897009
ethyl 5-[(2-imidazol-1-ylethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630932
tert-butyl 2-(methoxymethyl)-3-[2-(3-methyl-4-pyridinyl)ethylamino]azetidine-1-carboxylate
CID 126835316
ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate
CID 116631446
ethyl 1-methyl-5-[(2-propan-2-yloxyethylamino)methyl]pyrazole-4-carboxylate
CID 116631548
ethyl 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylate
CID 116631402
ethyl 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylate
CID 116631444
ethyl 1-methyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrazole-4-carboxylate
CID 116631192
1-methyl-5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 106416280

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methyl-5-[[2-(3-methyl-4-pyridinyl)ethylamino]methyl]pyrazole-4-carboxylate?
The IUPAC name of tert-butyl 1-methyl-5-[[2-(3-methyl-4-pyridinyl)ethylamino]methyl]pyrazole-4-carboxylate (CID 126824690) is tert-butyl 1-methyl-5-[[2-(3-methyl-4-pyridinyl)ethylamino]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-methyl-5-[[2-(3-methyl-4-pyridinyl)ethylamino]methyl]pyrazole-4-carboxylate?
The canonical SMILES for tert-butyl 1-methyl-5-[[2-(3-methyl-4-pyridinyl)ethylamino]methyl]pyrazole-4-carboxylate is Cc1cnccc1CCNCc1c(C(=O)OC(C)(C)C)cnn1C.
What is the InChIKey of tert-butyl 1-methyl-5-[[2-(3-methyl-4-pyridinyl)ethylamino]methyl]pyrazole-4-carboxylate?
The InChIKey is LJCCCLRKYBGUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-13-10-19-8-6-14(13)7-9-20-12-16-15(11-21-22(16)5)17(23)24-18(2,3)4/h6,8,10-11,20H,7,9,12H2,1-5H3.
What are the key properties of tert-butyl 1-methyl-5-[[2-(3-methyl-4-pyridinyl)ethylamino]methyl]pyrazole-4-carboxylate?
tert-butyl 1-methyl-5-[[2-(3-methyl-4-pyridinyl)ethylamino]methyl]pyrazole-4-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methyl-5-[[2-(3-methyl-4-pyridinyl)ethylamino]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 126824690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).