1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-[2-(3-methylphenoxy)phenyl]thieno[3,2-d]pyrazole-5-carboxamide

C27H21Cl2N3O2S — CID 4852881

About 1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-[2-(3-methylphenoxy)phenyl]thieno[3,2-d]pyrazole-5-carboxamide

1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-[2-(3-methylphenoxy)phenyl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 4852881) has the molecular formula C27H21Cl2N3O2S and a molecular weight of 522.46 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-[2-(3-methylphenoxy)phenyl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-[2-(3-methylphenoxy)phenyl]thieno[3,2-d]pyrazole-5-carboxamide
• PubChem CID: 4852881
• Molecular Formula: C27H21Cl2N3O2S
• Molecular Weight: 522.46 g/mol
• Exact Mass: 521.07
• IUPAC Name: 1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-[2-(3-methylphenoxy)phenyl]thieno[3,2-d]pyrazole-5-carboxamide
• SMILES: Cc1cccc(Oc2ccccc2NC(=O)c2cc3c(C)nn(Cc4ccc(Cl)cc4Cl)c3s2)c1
• InChI: InChI=1S/C27H21Cl2N3O2S/c1-16-6-5-7-20(12-16)34-24-9-4-3-8-23(24)30-26(33)25-14-21-17(2)31-32(27(21)35-25)15-18-10-11-19(28)13-22(18)29/h3-14H,15H2,1-2H3,(H,30,33)
• InChIKey: ASFXDPBAMZJMTA-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.46
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-[2-(3-methylphenoxy)phenyl]thieno[3,2-d]pyrazole-5-carboxamide?

The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-[2-(3-methylphenoxy)phenyl]thieno[3,2-d]pyrazole-5-carboxamide (CID 4852881) is 1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-[2-(3-methylphenoxy)phenyl]thieno[3,2-d]pyrazole-5-carboxamide.

What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-[2-(3-methylphenoxy)phenyl]thieno[3,2-d]pyrazole-5-carboxamide?

The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-[2-(3-methylphenoxy)phenyl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1cccc(Oc2ccccc2NC(=O)c2cc3c(C)nn(Cc4ccc(Cl)cc4Cl)c3s2)c1.

What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-[2-(3-methylphenoxy)phenyl]thieno[3,2-d]pyrazole-5-carboxamide?

The InChIKey is ASFXDPBAMZJMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N3O2S/c1-16-6-5-7-20(12-16)34-24-9-4-3-8-23(24)30-26(33)25-14-21-17(2)31-32(27(21)35-25)15-18-10-11-19(28)13-22(18)29/h3-14H,15H2,1-2H3,(H,30,33).

What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-[2-(3-methylphenoxy)phenyl]thieno[3,2-d]pyrazole-5-carboxamide?

1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-[2-(3-methylphenoxy)phenyl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 522.46 g/mol, XLogP of 8.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-[2-(3-methylphenoxy)phenyl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 4852881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).