ethyl 1-methyl-5-[(oxan-2-ylmethylamino)methyl]pyrazole-4-carboxylate

C14H23N3O3 — CID 116631011

IUPACethyl 1-methyl-5-[(oxan-2-ylmethylamino)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNCC1CCCCO1
InChIInChI=1S/C14H23N3O3/c1-3-19-14(18)12-9-16-17(2)13(12)10-15-8-11-6-4-5-7-20-11/h9,11,15H,3-8,10H2,1-2H3
InChIKeyJMUDOGUFYVXMAR-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.26
Rot. Bonds6

About ethyl 1-methyl-5-[(oxan-2-ylmethylamino)methyl]pyrazole-4-carboxylate

ethyl 1-methyl-5-[(oxan-2-ylmethylamino)methyl]pyrazole-4-carboxylate (PubChem CID 116631011) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is ethyl 1-methyl-5-[(oxan-2-ylmethylamino)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[(oxan-2-ylmethylamino)methyl]pyrazole-4-carboxylate
PubChem CID116631011
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Nameethyl 1-methyl-5-[(oxan-2-ylmethylamino)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNCC1CCCCO1
InChIInChI=1S/C14H23N3O3/c1-3-19-14(18)12-9-16-17(2)13(12)10-15-8-11-6-4-5-7-20-11/h9,11,15H,3-8,10H2,1-2H3
InChIKeyJMUDOGUFYVXMAR-UHFFFAOYSA-N
XLogP1.26
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-methyl-5-[[(2S)-oxolan-2-yl]methoxymethyl]pyrazole-4-carboxylate
CID 124573694
ethyl 1-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)pyrazole-4-carboxylate
CID 106493651
ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(oxolan-2-ylmethylamino)methyl]pyrazole-4-carboxylate
CID 45201297
ethyl 5-[(oxolan-2-ylmethylamino)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate
CID 45182864
ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630781
ethyl 1-methyl-5-[[(1-methylcyclobutyl)methylamino]methyl]pyrazole-4-carboxylate
CID 114107897
ethyl 1-(7-chloroquinolin-4-yl)-5-[[[(2R)-oxolan-2-yl]methylamino]methyl]pyrazole-4-carboxylate
CID 42274611
ethyl 5-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631475
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(oxan-2-yl)methanamine
CID 79578829
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277
ethyl 5-[(dicyclopropylmethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630971
ethyl 1-methyl-5-[[(1-methylcyclohexyl)amino]methyl]pyrazole-4-carboxylate
CID 116631047

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[(oxan-2-ylmethylamino)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[(oxan-2-ylmethylamino)methyl]pyrazole-4-carboxylate (CID 116631011) is ethyl 1-methyl-5-[(oxan-2-ylmethylamino)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[(oxan-2-ylmethylamino)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[(oxan-2-ylmethylamino)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CNCC1CCCCO1.
What is the InChIKey of ethyl 1-methyl-5-[(oxan-2-ylmethylamino)methyl]pyrazole-4-carboxylate?
The InChIKey is JMUDOGUFYVXMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-3-19-14(18)12-9-16-17(2)13(12)10-15-8-11-6-4-5-7-20-11/h9,11,15H,3-8,10H2,1-2H3.
What are the key properties of ethyl 1-methyl-5-[(oxan-2-ylmethylamino)methyl]pyrazole-4-carboxylate?
ethyl 1-methyl-5-[(oxan-2-ylmethylamino)methyl]pyrazole-4-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[(oxan-2-ylmethylamino)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 116631011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).