ethyl 4-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methylamino]-4-oxobutanoate

C16H20N4O3 — CID 121196424

IUPACethyl 4-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCc1cncc(-c2cnn(C)c2)c1
InChIInChI=1S/C16H20N4O3/c1-3-23-16(22)5-4-15(21)18-8-12-6-13(9-17-7-12)14-10-19-20(2)11-14/h6-7,9-11H,3-5,8H2,1-2H3,(H,18,21)
InChIKeyGCSNMBFNHGKFHW-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.44
Rot. Bonds7

About ethyl 4-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methylamino]-4-oxobutanoate

ethyl 4-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methylamino]-4-oxobutanoate (PubChem CID 121196424) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 4-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methylamino]-4-oxobutanoate
PubChem CID121196424
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Nameethyl 4-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCc1cncc(-c2cnn(C)c2)c1
InChIInChI=1S/C16H20N4O3/c1-3-23-16(22)5-4-15(21)18-8-12-6-13(9-17-7-12)14-10-19-20(2)11-14/h6-7,9-11H,3-5,8H2,1-2H3,(H,18,21)
InChIKeyGCSNMBFNHGKFHW-UHFFFAOYSA-N
XLogP1.44
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethoxy-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide
CID 121196212
3-(2-methylphenyl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]propanamide
CID 121196296
2-(4-methylphenoxy)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide
CID 121196371
1-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-3-propylurea
CID 121196479
2-(3,4-dimethoxyphenyl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide
CID 121196270
1-(4-methylphenyl)-3-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea
CID 121196495
2-ethoxy-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]naphthalene-1-carboxamide
CID 121196333
(E)-3-(4-methoxyphenyl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]prop-2-enamide
CID 121196422
2,6-difluoro-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzamide
CID 121022339
2-(2-chloro-6-fluorophenyl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide
CID 119105107
N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-4-propan-2-yloxybenzamide
CID 121196250
3-fluoro-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzamide
CID 121196339

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methylamino]-4-oxobutanoate (CID 121196424) is ethyl 4-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NCc1cncc(-c2cnn(C)c2)c1.
What is the InChIKey of ethyl 4-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methylamino]-4-oxobutanoate?
The InChIKey is GCSNMBFNHGKFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-3-23-16(22)5-4-15(21)18-8-12-6-13(9-17-7-12)14-10-19-20(2)11-14/h6-7,9-11H,3-5,8H2,1-2H3,(H,18,21).
What are the key properties of ethyl 4-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methylamino]-4-oxobutanoate?
ethyl 4-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methylamino]-4-oxobutanoate has a molecular weight of 316.36 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methylamino]-4-oxobutanoate is sourced from PubChem (CID 121196424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).