2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide

C12H21N5O3 — CID 106277719

IUPAC2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide
SMILESCCCc1nn(C)c(NCC(C)(C)C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O3/c1-5-6-8-9(17(19)20)10(16(4)15-8)14-7-12(2,3)11(13)18/h14H,5-7H2,1-4H3,(H2,13,18)
InChIKeyYVXRXVBZRNWLSE-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.20
Rot. Bonds7

About 2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide

2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide (PubChem CID 106277719) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide
PubChem CID106277719
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide
SMILESCCCc1nn(C)c(NCC(C)(C)C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O3/c1-5-6-8-9(17(19)20)10(16(4)15-8)14-7-12(2,3)11(13)18/h14H,5-7H2,1-4H3,(H2,13,18)
InChIKeyYVXRXVBZRNWLSE-UHFFFAOYSA-N
XLogP1.20
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide?
The IUPAC name of 2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide (CID 106277719) is 2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide.
What is the SMILES notation for 2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide?
The canonical SMILES for 2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide is CCCc1nn(C)c(NCC(C)(C)C(N)=O)c1[N+](=O)[O-].
What is the InChIKey of 2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide?
The InChIKey is YVXRXVBZRNWLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-5-6-8-9(17(19)20)10(16(4)15-8)14-7-12(2,3)11(13)18/h14H,5-7H2,1-4H3,(H2,13,18).
What are the key properties of 2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide?
2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide has a molecular weight of 283.33 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide is sourced from PubChem (CID 106277719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).