N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide

C20H17N7O3 — CID 136874650

IUPACN-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C\c2c(O)ccc3ccccc23)n(-c2nnc(C)c(=O)[nH]2)n1
InChIInChI=1S/C20H17N7O3/c1-11-9-16(27(26-11)20-22-18(29)12(2)23-25-20)19(30)24-21-10-15-14-6-4-3-5-13(14)7-8-17(15)28/h3-10,28H,1-2H3,(H,24,30)(H,22,25,29)/b21-10-
InChIKeyYURPUBOFSUPIDT-FBHDLOMBSA-N
MW403.40 g/mol
LogP1.59
Rot. Bonds4

About N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide

N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide (PubChem CID 136874650) has the molecular formula C20H17N7O3 and a molecular weight of 403.40 g/mol. Its IUPAC name is N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide
PubChem CID136874650
Molecular FormulaC20H17N7O3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC NameN-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C\c2c(O)ccc3ccccc23)n(-c2nnc(C)c(=O)[nH]2)n1
InChIInChI=1S/C20H17N7O3/c1-11-9-16(27(26-11)20-22-18(29)12(2)23-25-20)19(30)24-21-10-15-14-6-4-3-5-13(14)7-8-17(15)28/h3-10,28H,1-2H3,(H,24,30)(H,22,25,29)/b21-10-
InChIKeyYURPUBOFSUPIDT-FBHDLOMBSA-N
XLogP1.59
TPSA138.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide?
The IUPAC name of N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide (CID 136874650) is N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide is Cc1cc(C(=O)N/N=C\c2c(O)ccc3ccccc23)n(-c2nnc(C)c(=O)[nH]2)n1.
What is the InChIKey of N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide?
The InChIKey is YURPUBOFSUPIDT-FBHDLOMBSA-N. The full InChI is InChI=1S/C20H17N7O3/c1-11-9-16(27(26-11)20-22-18(29)12(2)23-25-20)19(30)24-21-10-15-14-6-4-3-5-13(14)7-8-17(15)28/h3-10,28H,1-2H3,(H,24,30)(H,22,25,29)/b21-10-.
What are the key properties of N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide?
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide has a molecular weight of 403.40 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 136874650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).