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

C13H18N6O3 — CID 19571772

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
SMILESCc1c(CNC(=O)C(C)(C)n2cc([N+](=O)[O-])cn2)cnn1C
InChIInChI=1S/C13H18N6O3/c1-9-10(6-15-17(9)4)5-14-12(20)13(2,3)18-8-11(7-16-18)19(21)22/h6-8H,5H2,1-4H3,(H,14,20)
InChIKeyJYUVTSAGOOEDPH-UHFFFAOYSA-N
MW306.33 g/mol
LogP0.88
Rot. Bonds5

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

N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide (PubChem CID 19571772) has the molecular formula C13H18N6O3 and a molecular weight of 306.33 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
PubChem CID19571772
Molecular FormulaC13H18N6O3
Molecular Weight306.33 g/mol
Exact Mass306.14
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
SMILESCc1c(CNC(=O)C(C)(C)n2cc([N+](=O)[O-])cn2)cnn1C
InChIInChI=1S/C13H18N6O3/c1-9-10(6-15-17(9)4)5-14-12(20)13(2,3)18-8-11(7-16-18)19(21)22/h6-8H,5H2,1-4H3,(H,14,20)
InChIKeyJYUVTSAGOOEDPH-UHFFFAOYSA-N
XLogP0.88
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562440
2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide
CID 831767
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
CID 106035269
methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 124527649
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-5-nitroaniline
CID 106048302
ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 4773128
(2S)-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]propanoic acid
CID 119238416
2-methyl-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120697796
N-[(2S)-2-methoxy-2-phenylethyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 95156216
2-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitrobenzoic acid
CID 106034518
3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 103861041
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19571751

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide (CID 19571772) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide is Cc1c(CNC(=O)C(C)(C)n2cc([N+](=O)[O-])cn2)cnn1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is JYUVTSAGOOEDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3/c1-9-10(6-15-17(9)4)5-14-12(20)13(2,3)18-8-11(7-16-18)19(21)22/h6-8H,5H2,1-4H3,(H,14,20).
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 306.33 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19571772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).