2-(5-methyl-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-3-yl)methyl]butanamide

C13H18N6O3 — CID 19330957

IUPAC2-(5-methyl-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-3-yl)methyl]butanamide
SMILESCCC(C(=O)NCc1ccn(C)n1)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H18N6O3/c1-4-11(18-9(2)7-12(16-18)19(21)22)13(20)14-8-10-5-6-17(3)15-10/h5-7,11H,4,8H2,1-3H3,(H,14,20)
InChIKeyOHVQODALGFNAEL-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.10
Rot. Bonds6

About 2-(5-methyl-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-3-yl)methyl]butanamide

2-(5-methyl-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-3-yl)methyl]butanamide (PubChem CID 19330957) has the molecular formula C13H18N6O3 and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-(5-methyl-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-3-yl)methyl]butanamide.

Molecular Properties

Compound Name2-(5-methyl-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-3-yl)methyl]butanamide
PubChem CID19330957
Molecular FormulaC13H18N6O3
Molecular Weight306.33 g/mol
Exact Mass306.14
IUPAC Name2-(5-methyl-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-3-yl)methyl]butanamide
SMILESCCC(C(=O)NCc1ccn(C)n1)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H18N6O3/c1-4-11(18-9(2)7-12(16-18)19(21)22)13(20)14-8-10-5-6-17(3)15-10/h5-7,11H,4,8H2,1-3H3,(H,14,20)
InChIKeyOHVQODALGFNAEL-UHFFFAOYSA-N
XLogP1.10
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 ≤ 51.10
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

(2S)-2-(5-methyl-3-nitropyrazol-1-yl)butanehydrazide
CID 7026070
N-[2-(diethylamino)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553643
2-ethyl-N-[(1-methylpyrazol-3-yl)methyl]butanamide
CID 19329164
N-(3-methoxypropyl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553640
2-(5-methyl-3-nitropyrazol-1-yl)-N-(1-methylpyrazol-3-yl)propanamide
CID 19538908
N-ethyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538960
N-(2-fluoro-5-methylphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553458
(2R)-2-amino-N-[(1-methylpyrazol-3-yl)methyl]butanamide
CID 82873249
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553474
N-(1-ethyl-5-methylpyrazol-4-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553584
N-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553510
ethyl 1-methyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]pyrazole-4-carboxylate
CID 19553613

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-3-yl)methyl]butanamide?
The IUPAC name of 2-(5-methyl-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-3-yl)methyl]butanamide (CID 19330957) is 2-(5-methyl-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-3-yl)methyl]butanamide.
What is the SMILES notation for 2-(5-methyl-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-3-yl)methyl]butanamide?
The canonical SMILES for 2-(5-methyl-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-3-yl)methyl]butanamide is CCC(C(=O)NCc1ccn(C)n1)n1nc([N+](=O)[O-])cc1C.
What is the InChIKey of 2-(5-methyl-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-3-yl)methyl]butanamide?
The InChIKey is OHVQODALGFNAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3/c1-4-11(18-9(2)7-12(16-18)19(21)22)13(20)14-8-10-5-6-17(3)15-10/h5-7,11H,4,8H2,1-3H3,(H,14,20).
What are the key properties of 2-(5-methyl-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-3-yl)methyl]butanamide?
2-(5-methyl-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-3-yl)methyl]butanamide has a molecular weight of 306.33 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-3-yl)methyl]butanamide is sourced from PubChem (CID 19330957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).