3-but-3-enoxy-5-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide

C26H26N6O3 — CID 73427055

IUPAC3-but-3-enoxy-5-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide
SMILESC=CCCOc1cc(Oc2ccc(-c3nnc4n3CCC4)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C26H26N6O3/c1-3-4-14-34-21-15-19(26(33)27-23-11-13-31(2)30-23)16-22(17-21)35-20-9-7-18(8-10-20)25-29-28-24-6-5-12-32(24)25/h3,7-11,13,15-17H,1,4-6,12,14H2,2H3,(H,27,30,33)
InChIKeyGBUBWWHNQFEOTJ-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.62
Rot. Bonds9

About 3-but-3-enoxy-5-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide

3-but-3-enoxy-5-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 73427055) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 3-but-3-enoxy-5-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-but-3-enoxy-5-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID73427055
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name3-but-3-enoxy-5-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide
SMILESC=CCCOc1cc(Oc2ccc(-c3nnc4n3CCC4)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C26H26N6O3/c1-3-4-14-34-21-15-19(26(33)27-23-11-13-31(2)30-23)16-22(17-21)35-20-9-7-18(8-10-20)25-29-28-24-6-5-12-32(24)25/h3,7-11,13,15-17H,1,4-6,12,14H2,2H3,(H,27,30,33)
InChIKeyGBUBWWHNQFEOTJ-UHFFFAOYSA-N
XLogP4.62
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide
CID 73425737
3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 73425735
3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide
CID 73426769
3-[(2S)-1-methoxypropan-2-yl]oxy-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide
CID 73426874
4-[3-(1-methoxypropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
CID 67489349
4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
CID 58133630
3-(1-methoxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide
CID 71021574
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 11604824
3-(4-hydroxybutoxy)-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide
CID 66714568
3-but-3-enoxy-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 87428360
3-(piperidin-4-ylmethoxy)-5-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide
CID 73426369
3-[4-(azetidine-1-carbonyl)phenoxy]-5-(3-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 59374418

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enoxy-5-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-but-3-enoxy-5-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide (CID 73427055) is 3-but-3-enoxy-5-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-but-3-enoxy-5-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-but-3-enoxy-5-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide is C=CCCOc1cc(Oc2ccc(-c3nnc4n3CCC4)cc2)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-but-3-enoxy-5-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is GBUBWWHNQFEOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-3-4-14-34-21-15-19(26(33)27-23-11-13-31(2)30-23)16-22(17-21)35-20-9-7-18(8-10-20)25-29-28-24-6-5-12-32(24)25/h3,7-11,13,15-17H,1,4-6,12,14H2,2H3,(H,27,30,33).
What are the key properties of 3-but-3-enoxy-5-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide?
3-but-3-enoxy-5-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 470.53 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enoxy-5-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 73427055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).