2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide

C13H18N6O3 — CID 19393588

IUPAC2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide
SMILESCCC(C(=O)Nc1c(C)nn(C)c1C)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H18N6O3/c1-5-11(18-7-10(6-14-18)19(21)22)13(20)15-12-8(2)16-17(4)9(12)3/h6-7,11H,5H2,1-4H3,(H,15,20)
InChIKeySMLNFTYMFMUMFL-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.73
Rot. Bonds5

About 2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide

2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide (PubChem CID 19393588) has the molecular formula C13H18N6O3 and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide.

Molecular Properties

Compound Name2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide
PubChem CID19393588
Molecular FormulaC13H18N6O3
Molecular Weight306.33 g/mol
Exact Mass306.14
IUPAC Name2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide
SMILESCCC(C(=O)Nc1c(C)nn(C)c1C)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H18N6O3/c1-5-11(18-7-10(6-14-18)19(21)22)13(20)15-12-8(2)16-17(4)9(12)3/h6-7,11H,5H2,1-4H3,(H,15,20)
InChIKeySMLNFTYMFMUMFL-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
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-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551545
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19405923
methyl 2-[[3,5-dimethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazol-1-yl]methyl]benzoate
CID 19406849
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551684
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551746
N-(2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
CID 19551533
(2R)-2-(4-nitropyrazol-1-yl)butanoic acid
CID 7017284
3-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 19393446
2-(4-nitropyrazol-1-yl)butanamide
CID 62901815
methyl 1-ethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazole-3-carboxylate
CID 19551776
N-[3-(diethylamino)propyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551809
N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551708

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide?
The IUPAC name of 2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide (CID 19393588) is 2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide.
What is the SMILES notation for 2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide?
The canonical SMILES for 2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide is CCC(C(=O)Nc1c(C)nn(C)c1C)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide?
The InChIKey is SMLNFTYMFMUMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3/c1-5-11(18-7-10(6-14-18)19(21)22)13(20)15-12-8(2)16-17(4)9(12)3/h6-7,11H,5H2,1-4H3,(H,15,20).
What are the key properties of 2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide?
2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide has a molecular weight of 306.33 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide is sourced from PubChem (CID 19393588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).