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

C17H17ClN8O3 — CID 5449837

IUPACN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)CCNc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C17H17ClN8O3/c1-10-12(14(18)26(25-10)11-5-3-2-4-6-11)9-20-22-13(27)7-8-19-15-16(28)21-17(29)24-23-15/h2-6,9H,7-8H2,1H3,(H,19,23)(H,22,27)(H2,21,24,28,29)/b20-9+
InChIKeyCZOVVPPXVGHHKS-AWQFTUOYSA-N
MW416.83 g/mol
LogP0.56
Rot. Bonds7

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

N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide (PubChem CID 5449837) has the molecular formula C17H17ClN8O3 and a molecular weight of 416.83 g/mol. Its IUPAC name is N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
PubChem CID5449837
Molecular FormulaC17H17ClN8O3
Molecular Weight416.83 g/mol
Exact Mass416.11
IUPAC NameN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)CCNc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C17H17ClN8O3/c1-10-12(14(18)26(25-10)11-5-3-2-4-6-11)9-20-22-13(27)7-8-19-15-16(28)21-17(29)24-23-15/h2-6,9H,7-8H2,1H3,(H,19,23)(H,22,27)(H2,21,24,28,29)/b20-9+
InChIKeyCZOVVPPXVGHHKS-AWQFTUOYSA-N
XLogP0.56
TPSA149.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.83
LogP ≤ 50.56
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]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
The IUPAC name of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide (CID 5449837) is N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide.
What is the SMILES notation for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
The canonical SMILES for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide is Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)CCNc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
The InChIKey is CZOVVPPXVGHHKS-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H17ClN8O3/c1-10-12(14(18)26(25-10)11-5-3-2-4-6-11)9-20-22-13(27)7-8-19-15-16(28)21-17(29)24-23-15/h2-6,9H,7-8H2,1H3,(H,19,23)(H,22,27)(H2,21,24,28,29)/b20-9+.
What are the key properties of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide has a molecular weight of 416.83 g/mol, XLogP of 0.56, 7 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]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide is sourced from PubChem (CID 5449837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).