N-[3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methoxyphenyl]carbamoylamino]-4-(hydroxymethyl)phenyl]acetamide

C25H28ClN7O4 — CID 71205044

About N-[3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methoxyphenyl]carbamoylamino]-4-(hydroxymethyl)phenyl]acetamide

N-[3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methoxyphenyl]carbamoylamino]-4-(hydroxymethyl)phenyl]acetamide (PubChem CID 71205044) has the molecular formula C25H28ClN7O4 and a molecular weight of 526.00 g/mol. Its IUPAC name is N-[3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methoxyphenyl]carbamoylamino]-4-(hydroxymethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methoxyphenyl]carbamoylamino]-4-(hydroxymethyl)phenyl]acetamide
• PubChem CID: 71205044
• Molecular Formula: C25H28ClN7O4
• Molecular Weight: 526.00 g/mol
• Exact Mass: 525.19
• IUPAC Name: N-[3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methoxyphenyl]carbamoylamino]-4-(hydroxymethyl)phenyl]acetamide
• SMILES: COc1cc(NC(=O)Nc2cc(NC(C)=O)ccc2CO)ccc1-c1nc2c(Cl)c(C(C)(C)C)[nH]n2n1
• InChI: InChI=1S/C25H28ClN7O4/c1-13(35)27-15-7-6-14(12-34)18(10-15)29-24(36)28-16-8-9-17(19(11-16)37-5)22-30-23-20(26)21(25(2,3)4)31-33(23)32-22/h6-11,31,34H,12H2,1-5H3,(H,27,35)(H2,28,29,36)
• InChIKey: ISYQRIAITANGSO-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 145.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.00
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methoxyphenyl]carbamoylamino]-4-(hydroxymethyl)phenyl]acetamide?

The IUPAC name of N-[3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methoxyphenyl]carbamoylamino]-4-(hydroxymethyl)phenyl]acetamide (CID 71205044) is N-[3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methoxyphenyl]carbamoylamino]-4-(hydroxymethyl)phenyl]acetamide.

What is the SMILES notation for N-[3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methoxyphenyl]carbamoylamino]-4-(hydroxymethyl)phenyl]acetamide?

The canonical SMILES for N-[3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methoxyphenyl]carbamoylamino]-4-(hydroxymethyl)phenyl]acetamide is COc1cc(NC(=O)Nc2cc(NC(C)=O)ccc2CO)ccc1-c1nc2c(Cl)c(C(C)(C)C)[nH]n2n1.

What is the InChIKey of N-[3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methoxyphenyl]carbamoylamino]-4-(hydroxymethyl)phenyl]acetamide?

The InChIKey is ISYQRIAITANGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O4/c1-13(35)27-15-7-6-14(12-34)18(10-15)29-24(36)28-16-8-9-17(19(11-16)37-5)22-30-23-20(26)21(25(2,3)4)31-33(23)32-22/h6-11,31,34H,12H2,1-5H3,(H,27,35)(H2,28,29,36).

What are the key properties of N-[3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methoxyphenyl]carbamoylamino]-4-(hydroxymethyl)phenyl]acetamide?

N-[3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methoxyphenyl]carbamoylamino]-4-(hydroxymethyl)phenyl]acetamide has a molecular weight of 526.00 g/mol, XLogP of 4.78, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methoxyphenyl]carbamoylamino]-4-(hydroxymethyl)phenyl]acetamide is sourced from PubChem (CID 71205044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).