N-(3-cycloprop-2-en-1-yl-1-phenylpyrazol-5-yl)-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide

C27H24N8O2 — CID 117072126

IUPACN-(3-cycloprop-2-en-1-yl-1-phenylpyrazol-5-yl)-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide
SMILESCOc1cc(-c2cn(CC(=O)Nc3cc(C4C=C4)nn3-c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H24N8O2/c1-18-14-33(17-28-18)24-11-10-20(12-25(24)37-2)23-15-34(32-30-23)16-27(36)29-26-13-22(19-8-9-19)31-35(26)21-6-4-3-5-7-21/h3-15,17,19H,16H2,1-2H3,(H,29,36)
InChIKeyHDXDNVGMETUFTN-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.93
Rot. Bonds8

About N-(3-cycloprop-2-en-1-yl-1-phenylpyrazol-5-yl)-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide

N-(3-cycloprop-2-en-1-yl-1-phenylpyrazol-5-yl)-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide (PubChem CID 117072126) has the molecular formula C27H24N8O2 and a molecular weight of 492.54 g/mol. Its IUPAC name is N-(3-cycloprop-2-en-1-yl-1-phenylpyrazol-5-yl)-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-cycloprop-2-en-1-yl-1-phenylpyrazol-5-yl)-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide
PubChem CID117072126
Molecular FormulaC27H24N8O2
Molecular Weight492.54 g/mol
Exact Mass492.20
IUPAC NameN-(3-cycloprop-2-en-1-yl-1-phenylpyrazol-5-yl)-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide
SMILESCOc1cc(-c2cn(CC(=O)Nc3cc(C4C=C4)nn3-c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H24N8O2/c1-18-14-33(17-28-18)24-11-10-20(12-25(24)37-2)23-15-34(32-30-23)16-27(36)29-26-13-22(19-8-9-19)31-35(26)21-6-4-3-5-7-21/h3-15,17,19H,16H2,1-2H3,(H,29,36)
InChIKeyHDXDNVGMETUFTN-UHFFFAOYSA-N
XLogP3.93
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-cycloprop-2-en-1-yl-1-phenylpyrazol-5-yl)-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide?
The IUPAC name of N-(3-cycloprop-2-en-1-yl-1-phenylpyrazol-5-yl)-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide (CID 117072126) is N-(3-cycloprop-2-en-1-yl-1-phenylpyrazol-5-yl)-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide.
What is the SMILES notation for N-(3-cycloprop-2-en-1-yl-1-phenylpyrazol-5-yl)-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide?
The canonical SMILES for N-(3-cycloprop-2-en-1-yl-1-phenylpyrazol-5-yl)-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide is COc1cc(-c2cn(CC(=O)Nc3cc(C4C=C4)nn3-c3ccccc3)nn2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-(3-cycloprop-2-en-1-yl-1-phenylpyrazol-5-yl)-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide?
The InChIKey is HDXDNVGMETUFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8O2/c1-18-14-33(17-28-18)24-11-10-20(12-25(24)37-2)23-15-34(32-30-23)16-27(36)29-26-13-22(19-8-9-19)31-35(26)21-6-4-3-5-7-21/h3-15,17,19H,16H2,1-2H3,(H,29,36).
What are the key properties of N-(3-cycloprop-2-en-1-yl-1-phenylpyrazol-5-yl)-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide?
N-(3-cycloprop-2-en-1-yl-1-phenylpyrazol-5-yl)-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide has a molecular weight of 492.54 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cycloprop-2-en-1-yl-1-phenylpyrazol-5-yl)-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide is sourced from PubChem (CID 117072126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).