ethyl 4-[3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazine-1-carboxylate

C21H24N4O4S — CID 24761204

IUPACethyl 4-[3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc3c(-c4cccc(OC)c4)nn(C)c3s2)CC1
InChIInChI=1S/C21H24N4O4S/c1-4-29-21(27)25-10-8-24(9-11-25)19(26)17-13-16-18(22-23(2)20(16)30-17)14-6-5-7-15(12-14)28-3/h5-7,12-13H,4,8-11H2,1-3H3
InChIKeyLAWPXJREZJVVOF-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.22
Rot. Bonds4

About ethyl 4-[3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazine-1-carboxylate

ethyl 4-[3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazine-1-carboxylate (PubChem CID 24761204) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl 4-[3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazine-1-carboxylate
PubChem CID24761204
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Nameethyl 4-[3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc3c(-c4cccc(OC)c4)nn(C)c3s2)CC1
InChIInChI=1S/C21H24N4O4S/c1-4-29-21(27)25-10-8-24(9-11-25)19(26)17-13-16-18(22-23(2)20(16)30-17)14-6-5-7-15(12-14)28-3/h5-7,12-13H,4,8-11H2,1-3H3
InChIKeyLAWPXJREZJVVOF-UHFFFAOYSA-N
XLogP3.22
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3482605
[3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 20856255
ethyl 4-[4-(3-methoxyphenyl)thiadiazole-5-carbonyl]piperazine-1-carboxylate
CID 100747382
ethyl 1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 59986498
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 20856297
N-[3-(N-ethyl-3-methylanilino)propyl]-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 20856272
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 92661763
N-(5-chloro-2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 20856247
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 20856266
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)methanone
CID 25408411
ethyl 4-[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate
CID 4642190
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29097491

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazine-1-carboxylate (CID 24761204) is ethyl 4-[3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc3c(-c4cccc(OC)c4)nn(C)c3s2)CC1.
What is the InChIKey of ethyl 4-[3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is LAWPXJREZJVVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-4-29-21(27)25-10-8-24(9-11-25)19(26)17-13-16-18(22-23(2)20(16)30-17)14-6-5-7-15(12-14)28-3/h5-7,12-13H,4,8-11H2,1-3H3.
What are the key properties of ethyl 4-[3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazine-1-carboxylate?
ethyl 4-[3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 24761204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).