2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-N-propylpropanamide

C13H23N5O3 — CID 66019999

IUPAC2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)Nc1c([N+](=O)[O-])c(CCC)nn1C
InChIInChI=1S/C13H23N5O3/c1-5-7-10-11(18(20)21)12(17(4)16-10)15-9(3)13(19)14-8-6-2/h9,15H,5-8H2,1-4H3,(H,14,19)
InChIKeyPLWTXQLCZTYKBO-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.61
Rot. Bonds8

About 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-N-propylpropanamide

2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-N-propylpropanamide (PubChem CID 66019999) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-N-propylpropanamide
PubChem CID66019999
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Name2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)Nc1c([N+](=O)[O-])c(CCC)nn1C
InChIInChI=1S/C13H23N5O3/c1-5-7-10-11(18(20)21)12(17(4)16-10)15-9(3)13(19)14-8-6-2/h9,15H,5-8H2,1-4H3,(H,14,19)
InChIKeyPLWTXQLCZTYKBO-UHFFFAOYSA-N
XLogP1.61
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.61
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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Related Compounds

N-methyl-2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide
CID 66018839
3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid
CID 66016089
1-N,1-N-diethyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
CID 66019038
4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid
CID 66014875
ethyl 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate
CID 66014588
N-heptan-2-yl-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66019032
3-methyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butane-1,2-diamine
CID 66019068
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017659
2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol
CID 66019630
1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
CID 66019067
N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66016680
N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine
CID 115302974

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-N-propylpropanamide?
The IUPAC name of 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-N-propylpropanamide (CID 66019999) is 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-N-propylpropanamide.
What is the SMILES notation for 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-N-propylpropanamide?
The canonical SMILES for 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-N-propylpropanamide is CCCNC(=O)C(C)Nc1c([N+](=O)[O-])c(CCC)nn1C.
What is the InChIKey of 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-N-propylpropanamide?
The InChIKey is PLWTXQLCZTYKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-5-7-10-11(18(20)21)12(17(4)16-10)15-9(3)13(19)14-8-6-2/h9,15H,5-8H2,1-4H3,(H,14,19).
What are the key properties of 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-N-propylpropanamide?
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-N-propylpropanamide has a molecular weight of 297.36 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-N-propylpropanamide is sourced from PubChem (CID 66019999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).