2-[4-(4-chloro-2-nitrobenzoyl)-3-(1,2-dicarboxyethyl)-1H-pyrazol-5-yl]butanedioic acid

C18H14ClN3O11 — CID 174327513

IUPAC2-[4-(4-chloro-2-nitrobenzoyl)-3-(1,2-dicarboxyethyl)-1H-pyrazol-5-yl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)c1n[nH]c(C(CC(=O)O)C(=O)O)c1C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14ClN3O11/c19-6-1-2-7(10(3-6)22(32)33)16(27)13-14(8(17(28)29)4-11(23)24)20-21-15(13)9(18(30)31)5-12(25)26/h1-3,8-9H,4-5H2,(H,20,21)(H,23,24)(H,25,26)(H,28,29)(H,30,31)
InChIKeyGMGWMPXIUBIYBO-UHFFFAOYSA-N
MW483.77 g/mol
LogP1.49
Rot. Bonds11

About 2-[4-(4-chloro-2-nitrobenzoyl)-3-(1,2-dicarboxyethyl)-1H-pyrazol-5-yl]butanedioic acid

2-[4-(4-chloro-2-nitrobenzoyl)-3-(1,2-dicarboxyethyl)-1H-pyrazol-5-yl]butanedioic acid (PubChem CID 174327513) has the molecular formula C18H14ClN3O11 and a molecular weight of 483.77 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-nitrobenzoyl)-3-(1,2-dicarboxyethyl)-1H-pyrazol-5-yl]butanedioic acid.

Molecular Properties

Compound Name2-[4-(4-chloro-2-nitrobenzoyl)-3-(1,2-dicarboxyethyl)-1H-pyrazol-5-yl]butanedioic acid
PubChem CID174327513
Molecular FormulaC18H14ClN3O11
Molecular Weight483.77 g/mol
Exact Mass483.03
IUPAC Name2-[4-(4-chloro-2-nitrobenzoyl)-3-(1,2-dicarboxyethyl)-1H-pyrazol-5-yl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)c1n[nH]c(C(CC(=O)O)C(=O)O)c1C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14ClN3O11/c19-6-1-2-7(10(3-6)22(32)33)16(27)13-14(8(17(28)29)4-11(23)24)20-21-15(13)9(18(30)31)5-12(25)26/h1-3,8-9H,4-5H2,(H,20,21)(H,23,24)(H,25,26)(H,28,29)(H,30,31)
InChIKeyGMGWMPXIUBIYBO-UHFFFAOYSA-N
XLogP1.49
TPSA238.09 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.77
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
2-[(4-chloro-2-nitrobenzoyl)amino]butanedioic acid
CID 78910208
2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4-methyl-3-oxopentanenitrile
CID 67899641
2-[(4-chloro-2-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 63071854
4-chloro-N-(2-hydroxy-1-phenylethyl)-2-nitrobenzamide
CID 110931048
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
1-(4-chloro-2-nitrophenyl)-2-(3,4-dichlorophenyl)ethanone
CID 63527874
2-(5-chloro-2-nitrophenyl)-4-methylpentanoic acid
CID 113428036
N-butan-2-yl-4-chloro-2-nitrobenzamide
CID 4080070
(4-chloro-2-nitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone
CID 54005429
3-[(4-chloro-2-nitrobenzoyl)-ethylamino]propanoic acid
CID 61006681
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-nitrobenzoyl)-3-(1,2-dicarboxyethyl)-1H-pyrazol-5-yl]butanedioic acid?
The IUPAC name of 2-[4-(4-chloro-2-nitrobenzoyl)-3-(1,2-dicarboxyethyl)-1H-pyrazol-5-yl]butanedioic acid (CID 174327513) is 2-[4-(4-chloro-2-nitrobenzoyl)-3-(1,2-dicarboxyethyl)-1H-pyrazol-5-yl]butanedioic acid.
What is the SMILES notation for 2-[4-(4-chloro-2-nitrobenzoyl)-3-(1,2-dicarboxyethyl)-1H-pyrazol-5-yl]butanedioic acid?
The canonical SMILES for 2-[4-(4-chloro-2-nitrobenzoyl)-3-(1,2-dicarboxyethyl)-1H-pyrazol-5-yl]butanedioic acid is O=C(O)CC(C(=O)O)c1n[nH]c(C(CC(=O)O)C(=O)O)c1C(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(4-chloro-2-nitrobenzoyl)-3-(1,2-dicarboxyethyl)-1H-pyrazol-5-yl]butanedioic acid?
The InChIKey is GMGWMPXIUBIYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O11/c19-6-1-2-7(10(3-6)22(32)33)16(27)13-14(8(17(28)29)4-11(23)24)20-21-15(13)9(18(30)31)5-12(25)26/h1-3,8-9H,4-5H2,(H,20,21)(H,23,24)(H,25,26)(H,28,29)(H,30,31).
What are the key properties of 2-[4-(4-chloro-2-nitrobenzoyl)-3-(1,2-dicarboxyethyl)-1H-pyrazol-5-yl]butanedioic acid?
2-[4-(4-chloro-2-nitrobenzoyl)-3-(1,2-dicarboxyethyl)-1H-pyrazol-5-yl]butanedioic acid has a molecular weight of 483.77 g/mol, XLogP of 1.49, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-nitrobenzoyl)-3-(1,2-dicarboxyethyl)-1H-pyrazol-5-yl]butanedioic acid is sourced from PubChem (CID 174327513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).