N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]thiophene-2-carboxamide

C27H29N3O3S — CID 93135957

About N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]thiophene-2-carboxamide

N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]thiophene-2-carboxamide (PubChem CID 93135957) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 93135957
• Molecular Formula: C27H29N3O3S
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.19
• IUPAC Name: N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]thiophene-2-carboxamide
• SMILES: CC[C@@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C(=O)c1cccs1
• InChI: InChI=1S/C27H29N3O3S/c1-5-19(2)29(26(31)25-16-11-17-34-25)18-22-20(3)28-30(21-12-7-6-8-13-21)27(22)33-24-15-10-9-14-23(24)32-4/h6-17,19H,5,18H2,1-4H3/t19-/m1/s1
• InChIKey: BVCBUZDIVKWKNF-LJQANCHMSA-N
• XLogP: 6.48
• TPSA: 56.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]thiophene-2-carboxamide (CID 93135957) is N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]thiophene-2-carboxamide is CC[C@@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C(=O)c1cccs1.

What is the InChIKey of N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]thiophene-2-carboxamide?

The InChIKey is BVCBUZDIVKWKNF-LJQANCHMSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-5-19(2)29(26(31)25-16-11-17-34-25)18-22-20(3)28-30(21-12-7-6-8-13-21)27(22)33-24-15-10-9-14-23(24)32-4/h6-17,19H,5,18H2,1-4H3/t19-/m1/s1.

What are the key properties of N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]thiophene-2-carboxamide?

N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]thiophene-2-carboxamide has a molecular weight of 475.61 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 93135957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).