1-(2-methoxyphenyl)-N-(3-pyrazol-1-ylpropyl)-5-pyridin-2-yltriazole-4-carboxamide

C21H21N7O2 — CID 71793947

IUPAC1-(2-methoxyphenyl)-N-(3-pyrazol-1-ylpropyl)-5-pyridin-2-yltriazole-4-carboxamide
SMILESCOc1ccccc1-n1nnc(C(=O)NCCCn2cccn2)c1-c1ccccn1
InChIInChI=1S/C21H21N7O2/c1-30-18-10-3-2-9-17(18)28-20(16-8-4-5-11-22-16)19(25-26-28)21(29)23-12-6-14-27-15-7-13-24-27/h2-5,7-11,13,15H,6,12,14H2,1H3,(H,23,29)
InChIKeyDOUYKDOXSLAQIJ-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.35
Rot. Bonds8

About 1-(2-methoxyphenyl)-N-(3-pyrazol-1-ylpropyl)-5-pyridin-2-yltriazole-4-carboxamide

1-(2-methoxyphenyl)-N-(3-pyrazol-1-ylpropyl)-5-pyridin-2-yltriazole-4-carboxamide (PubChem CID 71793947) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-N-(3-pyrazol-1-ylpropyl)-5-pyridin-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-N-(3-pyrazol-1-ylpropyl)-5-pyridin-2-yltriazole-4-carboxamide
PubChem CID71793947
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name1-(2-methoxyphenyl)-N-(3-pyrazol-1-ylpropyl)-5-pyridin-2-yltriazole-4-carboxamide
SMILESCOc1ccccc1-n1nnc(C(=O)NCCCn2cccn2)c1-c1ccccn1
InChIInChI=1S/C21H21N7O2/c1-30-18-10-3-2-9-17(18)28-20(16-8-4-5-11-22-16)19(25-26-28)21(29)23-12-6-14-27-15-7-13-24-27/h2-5,7-11,13,15H,6,12,14H2,1H3,(H,23,29)
InChIKeyDOUYKDOXSLAQIJ-UHFFFAOYSA-N
XLogP2.35
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-N-(3-pyrazol-1-ylpropyl)-5-pyridin-2-yltriazole-4-carboxamide?
The IUPAC name of 1-(2-methoxyphenyl)-N-(3-pyrazol-1-ylpropyl)-5-pyridin-2-yltriazole-4-carboxamide (CID 71793947) is 1-(2-methoxyphenyl)-N-(3-pyrazol-1-ylpropyl)-5-pyridin-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(2-methoxyphenyl)-N-(3-pyrazol-1-ylpropyl)-5-pyridin-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-(2-methoxyphenyl)-N-(3-pyrazol-1-ylpropyl)-5-pyridin-2-yltriazole-4-carboxamide is COc1ccccc1-n1nnc(C(=O)NCCCn2cccn2)c1-c1ccccn1.
What is the InChIKey of 1-(2-methoxyphenyl)-N-(3-pyrazol-1-ylpropyl)-5-pyridin-2-yltriazole-4-carboxamide?
The InChIKey is DOUYKDOXSLAQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-30-18-10-3-2-9-17(18)28-20(16-8-4-5-11-22-16)19(25-26-28)21(29)23-12-6-14-27-15-7-13-24-27/h2-5,7-11,13,15H,6,12,14H2,1H3,(H,23,29).
What are the key properties of 1-(2-methoxyphenyl)-N-(3-pyrazol-1-ylpropyl)-5-pyridin-2-yltriazole-4-carboxamide?
1-(2-methoxyphenyl)-N-(3-pyrazol-1-ylpropyl)-5-pyridin-2-yltriazole-4-carboxamide has a molecular weight of 403.45 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-N-(3-pyrazol-1-ylpropyl)-5-pyridin-2-yltriazole-4-carboxamide is sourced from PubChem (CID 71793947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).