2-[1-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclopentyl]acetic acid

C13H20N4O4 — CID 66010819

IUPAC2-[1-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclopentyl]acetic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1NC1(CC(=O)O)CCCC1
InChIInChI=1S/C13H20N4O4/c1-3-16-12(11(17(20)21)9(2)15-16)14-13(8-10(18)19)6-4-5-7-13/h14H,3-8H2,1-2H3,(H,18,19)
InChIKeyVKOILRMFBCVTMW-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.32
Rot. Bonds6

About 2-[1-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclopentyl]acetic acid

2-[1-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclopentyl]acetic acid (PubChem CID 66010819) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[1-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclopentyl]acetic acid
PubChem CID66010819
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name2-[1-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclopentyl]acetic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1NC1(CC(=O)O)CCCC1
InChIInChI=1S/C13H20N4O4/c1-3-16-12(11(17(20)21)9(2)15-16)14-13(8-10(18)19)6-4-5-7-13/h14H,3-8H2,1-2H3,(H,18,19)
InChIKeyVKOILRMFBCVTMW-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
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-[1-(aminomethyl)cyclopentyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 66012242
4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]oxane-4-carboxylic acid
CID 115292224
2-[1-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]cyclobutyl]acetic acid
CID 79845508
5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]pentanoic acid
CID 66013355
6-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]hexanoic acid
CID 66012370
N-[[1-(dimethylamino)cyclobutyl]methyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 105418962
3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
CID 66012374
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutanoic acid
CID 66011790
2-[1-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]cyclopentyl]acetic acid
CID 64702333
4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid
CID 66013550
2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid
CID 66013162
N-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 66012574

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclopentyl]acetic acid (CID 66010819) is 2-[1-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclopentyl]acetic acid is CCn1nc(C)c([N+](=O)[O-])c1NC1(CC(=O)O)CCCC1.
What is the InChIKey of 2-[1-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclopentyl]acetic acid?
The InChIKey is VKOILRMFBCVTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-3-16-12(11(17(20)21)9(2)15-16)14-13(8-10(18)19)6-4-5-7-13/h14H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclopentyl]acetic acid?
2-[1-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclopentyl]acetic acid has a molecular weight of 296.33 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclopentyl]acetic acid is sourced from PubChem (CID 66010819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).