1-(3-chloro-2-nitrophenyl)-4-nitropyrazole-3-carboxylic acid

C10H5ClN4O6 — CID 107346991

IUPAC1-(3-chloro-2-nitrophenyl)-4-nitropyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2cccc(Cl)c2[N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H5ClN4O6/c11-5-2-1-3-6(9(5)15(20)21)13-4-7(14(18)19)8(12-13)10(16)17/h1-4H,(H,16,17)
InChIKeyAXGOPTYVRFGXAX-UHFFFAOYSA-N
MW312.63 g/mol
LogP2.04
Rot. Bonds4

About 1-(3-chloro-2-nitrophenyl)-4-nitropyrazole-3-carboxylic acid

1-(3-chloro-2-nitrophenyl)-4-nitropyrazole-3-carboxylic acid (PubChem CID 107346991) has the molecular formula C10H5ClN4O6 and a molecular weight of 312.63 g/mol. Its IUPAC name is 1-(3-chloro-2-nitrophenyl)-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-nitrophenyl)-4-nitropyrazole-3-carboxylic acid
PubChem CID107346991
Molecular FormulaC10H5ClN4O6
Molecular Weight312.63 g/mol
Exact Mass311.99
IUPAC Name1-(3-chloro-2-nitrophenyl)-4-nitropyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2cccc(Cl)c2[N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H5ClN4O6/c11-5-2-1-3-6(9(5)15(20)21)13-4-7(14(18)19)8(12-13)10(16)17/h1-4H,(H,16,17)
InChIKeyAXGOPTYVRFGXAX-UHFFFAOYSA-N
XLogP2.04
TPSA141.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.63
LogP ≤ 52.04
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-(3-bromo-2-cyanophenyl)-4-nitropyrazole-3-carboxylic acid
CID 107347117
1-(2-cyano-3-methylsulfanylphenyl)-4-nitropyrazole-3-carboxylic acid
CID 107347024
4-bromo-1-(2-nitrophenyl)pyrazole-3-carboxylic acid
CID 116818684
1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrazole
CID 104839174
5-methyl-1-(2-methyl-3-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
CID 63981948
1-imidazo[1,2-a]pyridin-5-yl-4-nitropyrazole-3-carboxylic acid
CID 107347057
1-(2-cyano-6-methylphenyl)-4-nitropyrazole-3-carboxylic acid
CID 107347122
1-(5-chloro-2-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 43381233
3-(4-chloropyrazol-1-yl)-2-nitrobenzoic acid
CID 115540936
1-(5-bromopyrimidin-2-yl)-4-nitropyrazole-3-carboxylic acid
CID 107346975
4-(3-chloro-2-nitrophenyl)morpholine-2-carboxylic acid
CID 104835149
1,4-dinitropyrazole-3-carboxylic acid
CID 19620662

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-nitrophenyl)-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-nitrophenyl)-4-nitropyrazole-3-carboxylic acid (CID 107346991) is 1-(3-chloro-2-nitrophenyl)-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-nitrophenyl)-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-nitrophenyl)-4-nitropyrazole-3-carboxylic acid is O=C(O)c1nn(-c2cccc(Cl)c2[N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(3-chloro-2-nitrophenyl)-4-nitropyrazole-3-carboxylic acid?
The InChIKey is AXGOPTYVRFGXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClN4O6/c11-5-2-1-3-6(9(5)15(20)21)13-4-7(14(18)19)8(12-13)10(16)17/h1-4H,(H,16,17).
What are the key properties of 1-(3-chloro-2-nitrophenyl)-4-nitropyrazole-3-carboxylic acid?
1-(3-chloro-2-nitrophenyl)-4-nitropyrazole-3-carboxylic acid has a molecular weight of 312.63 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-nitrophenyl)-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 107346991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).