4-methyl-5-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid

C13H22N4O4 — CID 82013145

IUPAC4-methyl-5-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid
SMILESCCCc1nn(C)c(NCC(C)CCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O4/c1-4-5-10-12(17(20)21)13(16(3)15-10)14-8-9(2)6-7-11(18)19/h9,14H,4-8H2,1-3H3,(H,18,19)
InChIKeyZGOKLADDLOAMSG-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.19
Rot. Bonds9

About 4-methyl-5-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid

4-methyl-5-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid (PubChem CID 82013145) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-methyl-5-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-5-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid
PubChem CID82013145
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name4-methyl-5-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid
SMILESCCCc1nn(C)c(NCC(C)CCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O4/c1-4-5-10-12(17(20)21)13(16(3)15-10)14-8-9(2)6-7-11(18)19/h9,14H,4-8H2,1-3H3,(H,18,19)
InChIKeyZGOKLADDLOAMSG-UHFFFAOYSA-N
XLogP2.19
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.19
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

2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol
CID 66019630
4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid
CID 66014875
5-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-4-methylpentanoic acid
CID 82017057
N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine
CID 115302974
1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
CID 66019067
3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid
CID 66016089
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017659
2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butanoic acid
CID 66013959
N-methyl-2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide
CID 66018839
2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide
CID 106277719
N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66016680
1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine
CID 106191284

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid?
The IUPAC name of 4-methyl-5-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid (CID 82013145) is 4-methyl-5-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-5-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-5-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid is CCCc1nn(C)c(NCC(C)CCC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 4-methyl-5-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid?
The InChIKey is ZGOKLADDLOAMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-4-5-10-12(17(20)21)13(16(3)15-10)14-8-9(2)6-7-11(18)19/h9,14H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 4-methyl-5-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid?
4-methyl-5-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid has a molecular weight of 298.34 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid is sourced from PubChem (CID 82013145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).