ethyl 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-[(3-methoxypropylamino)methyl]pyrazole-4-carboxylate

C21H26N4O4S — CID 42539055

IUPACethyl 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-[(3-methoxypropylamino)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3ccc(OC)cc3)cs2)c1CNCCCOC
InChIInChI=1S/C21H26N4O4S/c1-4-29-20(26)17-12-23-25(19(17)13-22-10-5-11-27-2)21-24-18(14-30-21)15-6-8-16(28-3)9-7-15/h6-9,12,14,22H,4-5,10-11,13H2,1-3H3
InChIKeyPWPDGZJWMVYTAO-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.31
Rot. Bonds11

About ethyl 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-[(3-methoxypropylamino)methyl]pyrazole-4-carboxylate

ethyl 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-[(3-methoxypropylamino)methyl]pyrazole-4-carboxylate (PubChem CID 42539055) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is ethyl 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-[(3-methoxypropylamino)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-[(3-methoxypropylamino)methyl]pyrazole-4-carboxylate
PubChem CID42539055
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Nameethyl 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-[(3-methoxypropylamino)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3ccc(OC)cc3)cs2)c1CNCCCOC
InChIInChI=1S/C21H26N4O4S/c1-4-29-20(26)17-12-23-25(19(17)13-22-10-5-11-27-2)21-24-18(14-30-21)15-6-8-16(28-3)9-7-15/h6-9,12,14,22H,4-5,10-11,13H2,1-3H3
InChIKeyPWPDGZJWMVYTAO-UHFFFAOYSA-N
XLogP3.31
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(oxolan-2-ylmethylamino)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate
CID 45182864
ethyl 5-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylate
CID 4140110
ethyl 1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 3837157
ethyl 5-[[methyl-[(1S)-1-(1,2-oxazol-3-yl)ethyl]amino]methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate
CID 25327664
1-[4-[5-ethyl-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 22474583
ethyl 1-[6-[(4-methoxyphenyl)methylamino]pyridazin-3-yl]-5-methylpyrazole-4-carboxylate
CID 141302909
ethyl 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 676265
ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate
CID 116631446
ethyl 1-(4-ethyl-1,3-thiazol-2-yl)-5-methylpyrazole-4-carboxylate
CID 58127493
ethyl 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylate
CID 116631444
ethyl 5-amino-1-(3-methoxypropyl)pyrazole-4-carboxylate
CID 67020934
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)acetamide
CID 119711335

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-[(3-methoxypropylamino)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-[(3-methoxypropylamino)methyl]pyrazole-4-carboxylate (CID 42539055) is ethyl 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-[(3-methoxypropylamino)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-[(3-methoxypropylamino)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-[(3-methoxypropylamino)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(-c3ccc(OC)cc3)cs2)c1CNCCCOC.
What is the InChIKey of ethyl 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-[(3-methoxypropylamino)methyl]pyrazole-4-carboxylate?
The InChIKey is PWPDGZJWMVYTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-4-29-20(26)17-12-23-25(19(17)13-22-10-5-11-27-2)21-24-18(14-30-21)15-6-8-16(28-3)9-7-15/h6-9,12,14,22H,4-5,10-11,13H2,1-3H3.
What are the key properties of ethyl 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-[(3-methoxypropylamino)methyl]pyrazole-4-carboxylate?
ethyl 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-[(3-methoxypropylamino)methyl]pyrazole-4-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 3.31, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-[(3-methoxypropylamino)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 42539055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).