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

C13H17N7O3 — CID 4773855

IUPACN-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
SMILESCc1c(C=NNC(=O)C(C)Cn2cc([N+](=O)[O-])cn2)cnn1C
InChIInChI=1S/C13H17N7O3/c1-9(7-19-8-12(6-16-19)20(22)23)13(21)17-14-4-11-5-15-18(3)10(11)2/h4-6,8-9H,7H2,1-3H3,(H,17,21)
InChIKeyJZUUXOZTXDVNIK-UHFFFAOYSA-N
MW319.33 g/mol
LogP0.62
Rot. Bonds6

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

N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 4773855) has the molecular formula C13H17N7O3 and a molecular weight of 319.33 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID4773855
Molecular FormulaC13H17N7O3
Molecular Weight319.33 g/mol
Exact Mass319.14
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
SMILESCc1c(C=NNC(=O)C(C)Cn2cc([N+](=O)[O-])cn2)cnn1C
InChIInChI=1S/C13H17N7O3/c1-9(7-19-8-12(6-16-19)20(22)23)13(21)17-14-4-11-5-15-18(3)10(11)2/h4-6,8-9H,7H2,1-3H3,(H,17,21)
InChIKeyJZUUXOZTXDVNIK-UHFFFAOYSA-N
XLogP0.62
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide (CID 4773855) is N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide is Cc1c(C=NNC(=O)C(C)Cn2cc([N+](=O)[O-])cn2)cnn1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is JZUUXOZTXDVNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O3/c1-9(7-19-8-12(6-16-19)20(22)23)13(21)17-14-4-11-5-15-18(3)10(11)2/h4-6,8-9H,7H2,1-3H3,(H,17,21).
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 319.33 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 4773855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).