methyl 3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]furan-2-carboxylate

C13H17N3O3 — CID 80682811

IUPACmethyl 3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNCCc1cnn(C)c1
InChIInChI=1S/C13H17N3O3/c1-16-9-10(7-15-16)3-5-14-8-11-4-6-19-12(11)13(17)18-2/h4,6-7,9,14H,3,5,8H2,1-2H3
InChIKeyWAAQDUHLZVNJAN-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.13
Rot. Bonds6

About methyl 3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]furan-2-carboxylate

methyl 3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]furan-2-carboxylate (PubChem CID 80682811) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is methyl 3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]furan-2-carboxylate
PubChem CID80682811
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Namemethyl 3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNCCc1cnn(C)c1
InChIInChI=1S/C13H17N3O3/c1-16-9-10(7-15-16)3-5-14-8-11-4-6-19-12(11)13(17)18-2/h4,6-7,9,14H,3,5,8H2,1-2H3
InChIKeyWAAQDUHLZVNJAN-UHFFFAOYSA-N
XLogP1.13
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.13
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 2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzoate
CID 80682018
methyl 3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]furan-2-carboxylate
CID 106395132
N-[2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenyl]acetamide
CID 80681991
methyl 3-[(2-ethylsulfonylethylamino)methyl]furan-2-carboxylate
CID 103921879
4-[(2-methoxycarbonylfuran-3-yl)methylamino]butanoic acid
CID 60782689
methyl 3-[(cyclopentylmethylamino)methyl]furan-2-carboxylate
CID 43775570
methyl 3-[[2-(diethylamino)ethylamino]methyl]furan-2-carboxylate
CID 43425084
3-chloro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzamide
CID 102664788
N-[(2,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730063
3-(1-methylpyrazol-4-yl)propyl 3-(phenoxymethyl)furan-2-carboxylate
CID 167845834
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730122
N-(2-methoxyethyl)-2-[2-(1-methylpyrazol-4-yl)ethylamino]acetamide
CID 80689226

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]furan-2-carboxylate (CID 80682811) is methyl 3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]furan-2-carboxylate is COC(=O)c1occc1CNCCc1cnn(C)c1.
What is the InChIKey of methyl 3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]furan-2-carboxylate?
The InChIKey is WAAQDUHLZVNJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-16-9-10(7-15-16)3-5-14-8-11-4-6-19-12(11)13(17)18-2/h4,6-7,9,14H,3,5,8H2,1-2H3.
What are the key properties of methyl 3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]furan-2-carboxylate?
methyl 3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]furan-2-carboxylate has a molecular weight of 263.30 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]furan-2-carboxylate is sourced from PubChem (CID 80682811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).