(2R)-N-[2-(diethylamino)ethyl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butanamide

C15H28N6O3 — CID 95772412

IUPAC(2R)-N-[2-(diethylamino)ethyl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butanamide
SMILESCC[C@@H](Nc1c([N+](=O)[O-])c(C)nn1C)C(=O)NCCN(CC)CC
InChIInChI=1S/C15H28N6O3/c1-6-12(15(22)16-9-10-20(7-2)8-3)17-14-13(21(23)24)11(4)18-19(14)5/h12,17H,6-10H2,1-5H3,(H,16,22)/t12-/m1/s1
InChIKeyGFIYCODHKWFOAV-GFCCVEGCSA-N
MW340.43 g/mol
LogP1.29
Rot. Bonds10

About (2R)-N-[2-(diethylamino)ethyl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butanamide

(2R)-N-[2-(diethylamino)ethyl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butanamide (PubChem CID 95772412) has the molecular formula C15H28N6O3 and a molecular weight of 340.43 g/mol. Its IUPAC name is (2R)-N-[2-(diethylamino)ethyl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[2-(diethylamino)ethyl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butanamide
PubChem CID95772412
Molecular FormulaC15H28N6O3
Molecular Weight340.43 g/mol
Exact Mass340.22
IUPAC Name(2R)-N-[2-(diethylamino)ethyl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butanamide
SMILESCC[C@@H](Nc1c([N+](=O)[O-])c(C)nn1C)C(=O)NCCN(CC)CC
InChIInChI=1S/C15H28N6O3/c1-6-12(15(22)16-9-10-20(7-2)8-3)17-14-13(21(23)24)11(4)18-19(14)5/h12,17H,6-10H2,1-5H3,(H,16,22)/t12-/m1/s1
InChIKeyGFIYCODHKWFOAV-GFCCVEGCSA-N
XLogP1.29
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.29
H-Bond Donors ≤ 52
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

(2R)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-[(2-hydroxyphenyl)methyl]butanamide
CID 95772526
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-methylpropanamide
CID 54950283
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutanamide
CID 106346089
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butan-1-one
CID 120806279
1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine
CID 139771367
N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019141
N-[2-(diethylamino)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553643
1-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913295
N-heptan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
CID 54950632
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,2-diamine;hydrochloride
CID 18769501
(2S)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]butan-1-one
CID 100851124
3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol
CID 43554268

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(diethylamino)ethyl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butanamide?
The IUPAC name of (2R)-N-[2-(diethylamino)ethyl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butanamide (CID 95772412) is (2R)-N-[2-(diethylamino)ethyl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butanamide.
What is the SMILES notation for (2R)-N-[2-(diethylamino)ethyl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butanamide?
The canonical SMILES for (2R)-N-[2-(diethylamino)ethyl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butanamide is CC[C@@H](Nc1c([N+](=O)[O-])c(C)nn1C)C(=O)NCCN(CC)CC.
What is the InChIKey of (2R)-N-[2-(diethylamino)ethyl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butanamide?
The InChIKey is GFIYCODHKWFOAV-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H28N6O3/c1-6-12(15(22)16-9-10-20(7-2)8-3)17-14-13(21(23)24)11(4)18-19(14)5/h12,17H,6-10H2,1-5H3,(H,16,22)/t12-/m1/s1.
What are the key properties of (2R)-N-[2-(diethylamino)ethyl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butanamide?
(2R)-N-[2-(diethylamino)ethyl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butanamide has a molecular weight of 340.43 g/mol, XLogP of 1.29, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(diethylamino)ethyl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butanamide is sourced from PubChem (CID 95772412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).