N-[4-[4-[4-(prop-2-enoylamino)phenyl]triazol-1-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide

C26H20N8O2 — CID 134557571

IUPACN-[4-[4-[4-(prop-2-enoylamino)phenyl]triazol-1-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
SMILESC=CC(=O)Nc1ccc(-c2cn(-c3ccc(NC(=O)c4cccc(-c5ccn[nH]5)n4)cc3)nn2)cc1
InChIInChI=1S/C26H20N8O2/c1-2-25(35)28-18-8-6-17(7-9-18)24-16-34(33-32-24)20-12-10-19(11-13-20)29-26(36)23-5-3-4-21(30-23)22-14-15-27-31-22/h2-16H,1H2,(H,27,31)(H,28,35)(H,29,36)
InChIKeyQHEGLMOHFRJVDP-UHFFFAOYSA-N
MW476.50 g/mol
LogP4.10
Rot. Bonds7

About N-[4-[4-[4-(prop-2-enoylamino)phenyl]triazol-1-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide

N-[4-[4-[4-(prop-2-enoylamino)phenyl]triazol-1-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (PubChem CID 134557571) has the molecular formula C26H20N8O2 and a molecular weight of 476.50 g/mol. Its IUPAC name is N-[4-[4-[4-(prop-2-enoylamino)phenyl]triazol-1-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[4-(prop-2-enoylamino)phenyl]triazol-1-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
PubChem CID134557571
Molecular FormulaC26H20N8O2
Molecular Weight476.50 g/mol
Exact Mass476.17
IUPAC NameN-[4-[4-[4-(prop-2-enoylamino)phenyl]triazol-1-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
SMILESC=CC(=O)Nc1ccc(-c2cn(-c3ccc(NC(=O)c4cccc(-c5ccn[nH]5)n4)cc3)nn2)cc1
InChIInChI=1S/C26H20N8O2/c1-2-25(35)28-18-8-6-17(7-9-18)24-16-34(33-32-24)20-12-10-19(11-13-20)29-26(36)23-5-3-4-21(30-23)22-14-15-27-31-22/h2-16H,1H2,(H,27,31)(H,28,35)(H,29,36)
InChIKeyQHEGLMOHFRJVDP-UHFFFAOYSA-N
XLogP4.10
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(prop-2-enoylamino)phenyl]triazol-1-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
The IUPAC name of N-[4-[4-[4-(prop-2-enoylamino)phenyl]triazol-1-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (CID 134557571) is N-[4-[4-[4-(prop-2-enoylamino)phenyl]triazol-1-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[4-[4-(prop-2-enoylamino)phenyl]triazol-1-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-[4-[4-(prop-2-enoylamino)phenyl]triazol-1-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide is C=CC(=O)Nc1ccc(-c2cn(-c3ccc(NC(=O)c4cccc(-c5ccn[nH]5)n4)cc3)nn2)cc1.
What is the InChIKey of N-[4-[4-[4-(prop-2-enoylamino)phenyl]triazol-1-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
The InChIKey is QHEGLMOHFRJVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N8O2/c1-2-25(35)28-18-8-6-17(7-9-18)24-16-34(33-32-24)20-12-10-19(11-13-20)29-26(36)23-5-3-4-21(30-23)22-14-15-27-31-22/h2-16H,1H2,(H,27,31)(H,28,35)(H,29,36).
What are the key properties of N-[4-[4-[4-(prop-2-enoylamino)phenyl]triazol-1-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
N-[4-[4-[4-(prop-2-enoylamino)phenyl]triazol-1-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide has a molecular weight of 476.50 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(prop-2-enoylamino)phenyl]triazol-1-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide is sourced from PubChem (CID 134557571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).