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

C13H18N6O3 — CID 4866924

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1c(CNC(=O)CCn2ncc([N+](=O)[O-])c2C)cnn1C
InChIInChI=1S/C13H18N6O3/c1-9-11(7-15-17(9)3)6-14-13(20)4-5-18-10(2)12(8-16-18)19(21)22/h7-8H,4-6H2,1-3H3,(H,14,20)
InChIKeyDEEYWCQWQDSULX-UHFFFAOYSA-N
MW306.33 g/mol
LogP0.85
Rot. Bonds6

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

N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 4866924) 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]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
PubChem CID4866924
Molecular FormulaC13H18N6O3
Molecular Weight306.33 g/mol
Exact Mass306.14
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1c(CNC(=O)CCn2ncc([N+](=O)[O-])c2C)cnn1C
InChIInChI=1S/C13H18N6O3/c1-9-11(7-15-17(9)3)6-14-13(20)4-5-18-10(2)12(8-16-18)19(21)22/h7-8H,4-6H2,1-3H3,(H,14,20)
InChIKeyDEEYWCQWQDSULX-UHFFFAOYSA-N
XLogP0.85
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 50.85
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-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19294288
1-methyl-4-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylic acid
CID 19406107
N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19283446
N-(4-methyl-3,5-dinitrophenyl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19568150
2-[3-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492095
3-(5-methyl-4-nitropyrazol-1-yl)-N-(2-nitrophenyl)propanamide
CID 19568122
4-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]butanamide
CID 106047441
5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]pentanamide
CID 106033595
3-(4-bromopyrazol-1-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]propanamide
CID 19561684
3-(5-methyl-4-nitropyrazol-1-yl)-N-(4-phenylphenyl)propanamide
CID 19568070
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-methylpyrazol-1-yl)propanamide
CID 19555756
1-[3-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622573

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide (CID 4866924) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide is Cc1c(CNC(=O)CCn2ncc([N+](=O)[O-])c2C)cnn1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is DEEYWCQWQDSULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3/c1-9-11(7-15-17(9)3)6-14-13(20)4-5-18-10(2)12(8-16-18)19(21)22/h7-8H,4-6H2,1-3H3,(H,14,20).
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 306.33 g/mol, XLogP of 0.85, 6 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]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 4866924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).