2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetic acid

C6H6ClN3O4 — CID 1279585

IUPAC2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetic acid
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)O
InChIInChI=1S/C6H6ClN3O4/c1-3-5(7)6(10(13)14)8-9(3)2-4(11)12/h2H2,1H3,(H,11,12)
InChIKeyARQFVRQZKJYVKU-UHFFFAOYSA-N
MW219.58 g/mol
LogP0.84
Rot. Bonds3

About 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetic acid

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetic acid (PubChem CID 1279585) has the molecular formula C6H6ClN3O4 and a molecular weight of 219.58 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetic acid
PubChem CID1279585
Molecular FormulaC6H6ClN3O4
Molecular Weight219.58 g/mol
Exact Mass219.00
IUPAC Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetic acid
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)O
InChIInChI=1S/C6H6ClN3O4/c1-3-5(7)6(10(13)14)8-9(3)2-4(11)12/h2H2,1H3,(H,11,12)
InChIKeyARQFVRQZKJYVKU-UHFFFAOYSA-N
XLogP0.84
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.58
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)butanoic acid
CID 776524
(4-Bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetic acid
CID 1230022
(5-Methyl-3-nitro-1H-pyrazol-1-yl)acetic acid
CID 1230023
5-Methyl-3,4-dinitro-1H-pyrazole-1-acetic acid
CID 3104804
2-(4-Chloro-5-methyl-3-nitropyrazolyl)acetamide
CID 1270477
2-(5-Methyl-3,4-dinitropyrazol-1-yl)acetate
CID 7089383
[1-(Carboxymethyl)-4-chloro-5-methylpyrazol-3-yl]-methyl-oxoazanium
CID 90126928
2-[5-(Chloromethyl)-3-nitropyrazol-1-yl]acetic acid
CID 123903393
[1-(Carboxymethyl)-5-methyl-3-nitropyrazol-4-yl]-hydroxyazanium;hydrate
CID 161457020
Ethyl 2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)acetate
CID 722520
4-(4-Chloro-5-methyl-3-nitropyrazol-1-yl)butanoate
CID 4138567
2-(4-Bromo-5-methyl-3-nitropyrazol-1-yl)acetate
CID 5078847

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetic acid?
The IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetic acid (CID 1279585) is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetic acid.
What is the SMILES notation for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetic acid?
The canonical SMILES for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetic acid is Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)O.
What is the InChIKey of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetic acid?
The InChIKey is ARQFVRQZKJYVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3O4/c1-3-5(7)6(10(13)14)8-9(3)2-4(11)12/h2H2,1H3,(H,11,12).
What are the key properties of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetic acid?
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetic acid has a molecular weight of 219.58 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetic acid is sourced from PubChem (CID 1279585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).