N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide

C16H15ClN8O3 — CID 6870252

IUPACN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)CNc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C16H15ClN8O3/c1-9-11(13(17)25(24-9)10-5-3-2-4-6-10)7-19-21-12(26)8-18-14-15(27)20-16(28)23-22-14/h2-7H,8H2,1H3,(H,18,22)(H,21,26)(H2,20,23,27,28)/b19-7+
InChIKeyIJQOTFRKYCMGQI-FBCYGCLPSA-N
MW402.80 g/mol
LogP0.17
Rot. Bonds6

About N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide

N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide (PubChem CID 6870252) has the molecular formula C16H15ClN8O3 and a molecular weight of 402.80 g/mol. Its IUPAC name is N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
PubChem CID6870252
Molecular FormulaC16H15ClN8O3
Molecular Weight402.80 g/mol
Exact Mass402.10
IUPAC NameN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)CNc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C16H15ClN8O3/c1-9-11(13(17)25(24-9)10-5-3-2-4-6-10)7-19-21-12(26)8-18-14-15(27)20-16(28)23-22-14/h2-7H,8H2,1H3,(H,18,22)(H,21,26)(H2,20,23,27,28)/b19-7+
InChIKeyIJQOTFRKYCMGQI-FBCYGCLPSA-N
XLogP0.17
TPSA149.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
The IUPAC name of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide (CID 6870252) is N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide.
What is the SMILES notation for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
The canonical SMILES for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide is Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)CNc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
The InChIKey is IJQOTFRKYCMGQI-FBCYGCLPSA-N. The full InChI is InChI=1S/C16H15ClN8O3/c1-9-11(13(17)25(24-9)10-5-3-2-4-6-10)7-19-21-12(26)8-18-14-15(27)20-16(28)23-22-14/h2-7H,8H2,1H3,(H,18,22)(H,21,26)(H2,20,23,27,28)/b19-7+.
What are the key properties of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide has a molecular weight of 402.80 g/mol, XLogP of 0.17, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide is sourced from PubChem (CID 6870252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).