5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]thiophene-2-carboxamide

C29H24Cl2N4O2S — CID 58784591

About 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]thiophene-2-carboxamide

5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]thiophene-2-carboxamide (PubChem CID 58784591) has the molecular formula C29H24Cl2N4O2S and a molecular weight of 563.51 g/mol. Its IUPAC name is 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 58784591
• Molecular Formula: C29H24Cl2N4O2S
• Molecular Weight: 563.51 g/mol
• Exact Mass: 562.10
• IUPAC Name: 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]thiophene-2-carboxamide
• SMILES: COC[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)s1
• InChI: InChI=1S/C29H24Cl2N4O2S/c1-37-18-21(14-19-6-3-2-4-7-19)33-29(36)28-12-11-27(38-28)26-16-25(20-8-5-13-32-17-20)34-35(26)22-9-10-23(30)24(31)15-22/h2-13,15-17,21H,14,18H2,1H3,(H,33,36)/t21-/m0/s1
• InChIKey: LUBAKEFMKCDPDP-NRFANRHFSA-N
• XLogP: 6.96
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.51
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]thiophene-2-carboxamide (CID 58784591) is 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]thiophene-2-carboxamide is COC[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)s1.

What is the InChIKey of 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]thiophene-2-carboxamide?

The InChIKey is LUBAKEFMKCDPDP-NRFANRHFSA-N. The full InChI is InChI=1S/C29H24Cl2N4O2S/c1-37-18-21(14-19-6-3-2-4-7-19)33-29(36)28-12-11-27(38-28)26-16-25(20-8-5-13-32-17-20)34-35(26)22-9-10-23(30)24(31)15-22/h2-13,15-17,21H,14,18H2,1H3,(H,33,36)/t21-/m0/s1.

What are the key properties of 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]thiophene-2-carboxamide?

5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]thiophene-2-carboxamide has a molecular weight of 563.51 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58784591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).