N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide

C27H26ClN5O2S — CID 121365059

About N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide

N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121365059) has the molecular formula C27H26ClN5O2S and a molecular weight of 520.06 g/mol. Its IUPAC name is N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
• PubChem CID: 121365059
• Molecular Formula: C27H26ClN5O2S
• Molecular Weight: 520.06 g/mol
• Exact Mass: 519.15
• IUPAC Name: N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
• SMILES: COCc1nn(Cc2ccc(Cn3cc(C)cn3)cc2)cc1C(=O)NCc1csc2ccc(Cl)cc12
• InChI: InChI=1S/C27H26ClN5O2S/c1-18-10-30-32(12-18)13-19-3-5-20(6-4-19)14-33-15-24(25(31-33)16-35-2)27(34)29-11-21-17-36-26-8-7-22(28)9-23(21)26/h3-10,12,15,17H,11,13-14,16H2,1-2H3,(H,29,34)
• InChIKey: OVCXPEFSYYWEMX-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.06
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

The IUPAC name of N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121365059) is N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

The canonical SMILES for N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide is COCc1nn(Cc2ccc(Cn3cc(C)cn3)cc2)cc1C(=O)NCc1csc2ccc(Cl)cc12.

What is the InChIKey of N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

The InChIKey is OVCXPEFSYYWEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O2S/c1-18-10-30-32(12-18)13-19-3-5-20(6-4-19)14-33-15-24(25(31-33)16-35-2)27(34)29-11-21-17-36-26-8-7-22(28)9-23(21)26/h3-10,12,15,17H,11,13-14,16H2,1-2H3,(H,29,34).

What are the key properties of N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 520.06 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121365059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).