methyl 2-[[1-(3-ethoxyphenyl)-5-(1-hydroxy-2,2-dimethylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate

C27H30N4O4S — CID 176669937

IUPACmethyl 2-[[1-(3-ethoxyphenyl)-5-(1-hydroxy-2,2-dimethylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
SMILESCCOc1cccc(-n2nc(Nc3ncc(-c4cccs4)cc3C(=O)OC)cc2C(O)C(C)(C)C)c1
InChIInChI=1S/C27H30N4O4S/c1-6-35-19-10-7-9-18(14-19)31-21(24(32)27(2,3)4)15-23(30-31)29-25-20(26(33)34-5)13-17(16-28-25)22-11-8-12-36-22/h7-16,24,32H,6H2,1-5H3,(H,28,29,30)
InChIKeyVNYOJOIEZJTHGW-UHFFFAOYSA-N
MW506.63 g/mol
LogP6.00
Rot. Bonds8

About methyl 2-[[1-(3-ethoxyphenyl)-5-(1-hydroxy-2,2-dimethylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate

methyl 2-[[1-(3-ethoxyphenyl)-5-(1-hydroxy-2,2-dimethylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate (PubChem CID 176669937) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is methyl 2-[[1-(3-ethoxyphenyl)-5-(1-hydroxy-2,2-dimethylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-(3-ethoxyphenyl)-5-(1-hydroxy-2,2-dimethylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
PubChem CID176669937
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC Namemethyl 2-[[1-(3-ethoxyphenyl)-5-(1-hydroxy-2,2-dimethylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
SMILESCCOc1cccc(-n2nc(Nc3ncc(-c4cccs4)cc3C(=O)OC)cc2C(O)C(C)(C)C)c1
InChIInChI=1S/C27H30N4O4S/c1-6-35-19-10-7-9-18(14-19)31-21(24(32)27(2,3)4)15-23(30-31)29-25-20(26(33)34-5)13-17(16-28-25)22-11-8-12-36-22/h7-16,24,32H,6H2,1-5H3,(H,28,29,30)
InChIKeyVNYOJOIEZJTHGW-UHFFFAOYSA-N
XLogP6.00
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(3-ethoxyphenyl)-5-(1-hydroxy-2,2-dimethylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
The IUPAC name of methyl 2-[[1-(3-ethoxyphenyl)-5-(1-hydroxy-2,2-dimethylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate (CID 176669937) is methyl 2-[[1-(3-ethoxyphenyl)-5-(1-hydroxy-2,2-dimethylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-(3-ethoxyphenyl)-5-(1-hydroxy-2,2-dimethylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[1-(3-ethoxyphenyl)-5-(1-hydroxy-2,2-dimethylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate is CCOc1cccc(-n2nc(Nc3ncc(-c4cccs4)cc3C(=O)OC)cc2C(O)C(C)(C)C)c1.
What is the InChIKey of methyl 2-[[1-(3-ethoxyphenyl)-5-(1-hydroxy-2,2-dimethylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
The InChIKey is VNYOJOIEZJTHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-6-35-19-10-7-9-18(14-19)31-21(24(32)27(2,3)4)15-23(30-31)29-25-20(26(33)34-5)13-17(16-28-25)22-11-8-12-36-22/h7-16,24,32H,6H2,1-5H3,(H,28,29,30).
What are the key properties of methyl 2-[[1-(3-ethoxyphenyl)-5-(1-hydroxy-2,2-dimethylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
methyl 2-[[1-(3-ethoxyphenyl)-5-(1-hydroxy-2,2-dimethylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate has a molecular weight of 506.63 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(3-ethoxyphenyl)-5-(1-hydroxy-2,2-dimethylpropyl)pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 176669937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).