N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide

C11H14N8O3 — CID 4773069

IUPACN-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
SMILESCc1c(C=NNC(=O)CCn2cnc([N+](=O)[O-])n2)cnn1C
InChIInChI=1S/C11H14N8O3/c1-8-9(6-14-17(8)2)5-13-15-10(20)3-4-18-7-12-11(16-18)19(21)22/h5-7H,3-4H2,1-2H3,(H,15,20)
InChIKeyBLYKGMHCTVBVBR-UHFFFAOYSA-N
MW306.29 g/mol
LogP-0.23
Rot. Bonds6

About N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide

N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide (PubChem CID 4773069) has the molecular formula C11H14N8O3 and a molecular weight of 306.29 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
PubChem CID4773069
Molecular FormulaC11H14N8O3
Molecular Weight306.29 g/mol
Exact Mass306.12
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
SMILESCc1c(C=NNC(=O)CCn2cnc([N+](=O)[O-])n2)cnn1C
InChIInChI=1S/C11H14N8O3/c1-8-9(6-14-17(8)2)5-13-15-10(20)3-4-18-7-12-11(16-18)19(21)22/h5-7H,3-4H2,1-2H3,(H,15,20)
InChIKeyBLYKGMHCTVBVBR-UHFFFAOYSA-N
XLogP-0.23
TPSA133.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide
CID 6210793
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide
CID 6388699
N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 6874457
methyl 3-(3-nitro-1,2,4-triazol-1-yl)propanoate
CID 3156651
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 135682502
N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 136919391
N-[(4-chlorophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 5204604
N-[(E)-anthracen-9-ylmethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 7347003
3-(4-chloropyrazol-1-yl)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
CID 6210783
3-chloro-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-6-nitro-1-benzothiophene-2-carboxamide
CID 17217235
N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 136662942
N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 119055877

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide (CID 4773069) is N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide is Cc1c(C=NNC(=O)CCn2cnc([N+](=O)[O-])n2)cnn1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
The InChIKey is BLYKGMHCTVBVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N8O3/c1-8-9(6-14-17(8)2)5-13-15-10(20)3-4-18-7-12-11(16-18)19(21)22/h5-7H,3-4H2,1-2H3,(H,15,20).
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide has a molecular weight of 306.29 g/mol, XLogP of -0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 4773069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).