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

C13H20N4O4 — CID 66016287

IUPAC1-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]cyclopentane-1-carboxylic acid
SMILESCCCc1nn(C)c(NC2(C(=O)O)CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O4/c1-3-6-9-10(17(20)21)11(16(2)15-9)14-13(12(18)19)7-4-5-8-13/h14H,3-8H2,1-2H3,(H,18,19)
InChIKeyQDFBDKMNCKUIGF-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.09
Rot. Bonds6

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

1-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]cyclopentane-1-carboxylic acid (PubChem CID 66016287) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]cyclopentane-1-carboxylic acid
PubChem CID66016287
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name1-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]cyclopentane-1-carboxylic acid
SMILESCCCc1nn(C)c(NC2(C(=O)O)CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O4/c1-3-6-9-10(17(20)21)11(16(2)15-9)14-13(12(18)19)7-4-5-8-13/h14H,3-8H2,1-2H3,(H,18,19)
InChIKeyQDFBDKMNCKUIGF-UHFFFAOYSA-N
XLogP2.09
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.09
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

1-methyl-N-(1-methylcyclopentyl)-4-nitro-3-propylpyrazol-5-amine
CID 66017867
1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid
CID 61290466
[4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]oxan-4-yl]methanol
CID 106299616
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017659
2-[1-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]cyclobutyl]acetic acid
CID 79845508
N-[[1-(dimethylamino)cyclobutyl]methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 105419128
1-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445571
3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid
CID 66016089
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
1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclopentane-1-carboxylic acid
CID 61292165

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]cyclopentane-1-carboxylic acid (CID 66016287) is 1-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]cyclopentane-1-carboxylic acid is CCCc1nn(C)c(NC2(C(=O)O)CCCC2)c1[N+](=O)[O-].
What is the InChIKey of 1-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is QDFBDKMNCKUIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-3-6-9-10(17(20)21)11(16(2)15-9)14-13(12(18)19)7-4-5-8-13/h14H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 1-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]cyclopentane-1-carboxylic acid?
1-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66016287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).