2-[4-(1-methyl-4-nitropyrazol-3-yl)piperazin-1-yl]acetic acid

C10H15N5O4 — CID 103079255

IUPAC2-[4-(1-methyl-4-nitropyrazol-3-yl)piperazin-1-yl]acetic acid
SMILESCn1cc([N+](=O)[O-])c(N2CCN(CC(=O)O)CC2)n1
InChIInChI=1S/C10H15N5O4/c1-12-6-8(15(18)19)10(11-12)14-4-2-13(3-5-14)7-9(16)17/h6H,2-5,7H2,1H3,(H,16,17)
InChIKeyTXCQFABJUVEMFB-UHFFFAOYSA-N
MW269.26 g/mol
LogP-0.47
Rot. Bonds4

About 2-[4-(1-methyl-4-nitropyrazol-3-yl)piperazin-1-yl]acetic acid

2-[4-(1-methyl-4-nitropyrazol-3-yl)piperazin-1-yl]acetic acid (PubChem CID 103079255) has the molecular formula C10H15N5O4 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-[4-(1-methyl-4-nitropyrazol-3-yl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-methyl-4-nitropyrazol-3-yl)piperazin-1-yl]acetic acid
PubChem CID103079255
Molecular FormulaC10H15N5O4
Molecular Weight269.26 g/mol
Exact Mass269.11
IUPAC Name2-[4-(1-methyl-4-nitropyrazol-3-yl)piperazin-1-yl]acetic acid
SMILESCn1cc([N+](=O)[O-])c(N2CCN(CC(=O)O)CC2)n1
InChIInChI=1S/C10H15N5O4/c1-12-6-8(15(18)19)10(11-12)14-4-2-13(3-5-14)7-9(16)17/h6H,2-5,7H2,1H3,(H,16,17)
InChIKeyTXCQFABJUVEMFB-UHFFFAOYSA-N
XLogP-0.47
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1-methyl-4-nitropyrazol-3-yl)-4-propylpiperidine-4-carboxylic acid
CID 103079316
2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]acetic acid
CID 62823957
[1-(1-methyl-4-nitropyrazol-3-yl)azetidin-3-yl]methanol
CID 103080430
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate
CID 103080492
2-[4-(5-cyano-3-nitro-2-pyridinyl)piperazin-1-yl]acetic acid
CID 103469872
2-[4-(3-bromo-5-nitro-2-pyridinyl)piperazin-1-yl]acetic acid
CID 79535035
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
2-[4-(1-methyl-4-nitropyrazol-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 103079385
methyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-3-carboxylate
CID 103080510
3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid
CID 43522294
3,5-dimethyl-1-(1-methyl-4-nitropyrazol-3-yl)pyrazole-4-carboxylic acid
CID 103080478
2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 107350091

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methyl-4-nitropyrazol-3-yl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(1-methyl-4-nitropyrazol-3-yl)piperazin-1-yl]acetic acid (CID 103079255) is 2-[4-(1-methyl-4-nitropyrazol-3-yl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(1-methyl-4-nitropyrazol-3-yl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(1-methyl-4-nitropyrazol-3-yl)piperazin-1-yl]acetic acid is Cn1cc([N+](=O)[O-])c(N2CCN(CC(=O)O)CC2)n1.
What is the InChIKey of 2-[4-(1-methyl-4-nitropyrazol-3-yl)piperazin-1-yl]acetic acid?
The InChIKey is TXCQFABJUVEMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O4/c1-12-6-8(15(18)19)10(11-12)14-4-2-13(3-5-14)7-9(16)17/h6H,2-5,7H2,1H3,(H,16,17).
What are the key properties of 2-[4-(1-methyl-4-nitropyrazol-3-yl)piperazin-1-yl]acetic acid?
2-[4-(1-methyl-4-nitropyrazol-3-yl)piperazin-1-yl]acetic acid has a molecular weight of 269.26 g/mol, XLogP of -0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methyl-4-nitropyrazol-3-yl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 103079255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).