1-benzyl-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide

C25H24N4O2S — CID 112817242

IUPAC1-benzyl-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCOCCN(Cc1ccc(C#N)cc1)C(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1
InChIInChI=1S/C25H24N4O2S/c1-18-22-14-23(32-25(22)29(27-18)17-20-6-4-3-5-7-20)24(30)28(12-13-31-2)16-21-10-8-19(15-26)9-11-21/h3-11,14H,12-13,16-17H2,1-2H3
InChIKeyIHJNDKBQSFSPAJ-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.61
Rot. Bonds8

About 1-benzyl-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide

1-benzyl-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 112817242) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 1-benzyl-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID112817242
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name1-benzyl-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCOCCN(Cc1ccc(C#N)cc1)C(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1
InChIInChI=1S/C25H24N4O2S/c1-18-22-14-23(32-25(22)29(27-18)17-20-6-4-3-5-7-20)24(30)28(12-13-31-2)16-21-10-8-19(15-26)9-11-21/h3-11,14H,12-13,16-17H2,1-2H3
InChIKeyIHJNDKBQSFSPAJ-UHFFFAOYSA-N
XLogP4.61
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 112817242) is 1-benzyl-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide is COCCN(Cc1ccc(C#N)cc1)C(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1.
What is the InChIKey of 1-benzyl-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is IHJNDKBQSFSPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-18-22-14-23(32-25(22)29(27-18)17-20-6-4-3-5-7-20)24(30)28(12-13-31-2)16-21-10-8-19(15-26)9-11-21/h3-11,14H,12-13,16-17H2,1-2H3.
What are the key properties of 1-benzyl-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
1-benzyl-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 112817242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).