1-(5-chloro-6-nitro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid

C11H6ClN5O4 — CID 135888974

IUPAC1-(5-chloro-6-nitro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cc(Cl)c([N+](=O)[O-])cc3[nH]2)c1
InChIInChI=1S/C11H6ClN5O4/c12-6-1-7-8(2-9(6)17(20)21)15-11(14-7)16-4-5(3-13-16)10(18)19/h1-4H,(H,14,15)(H,18,19)
InChIKeyZKVZEDDQOJUUNP-UHFFFAOYSA-N
MW307.65 g/mol
LogP2.01
Rot. Bonds3

About 1-(5-chloro-6-nitro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid

1-(5-chloro-6-nitro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid (PubChem CID 135888974) has the molecular formula C11H6ClN5O4 and a molecular weight of 307.65 g/mol. Its IUPAC name is 1-(5-chloro-6-nitro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-6-nitro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid
PubChem CID135888974
Molecular FormulaC11H6ClN5O4
Molecular Weight307.65 g/mol
Exact Mass307.01
IUPAC Name1-(5-chloro-6-nitro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cc(Cl)c([N+](=O)[O-])cc3[nH]2)c1
InChIInChI=1S/C11H6ClN5O4/c12-6-1-7-8(2-9(6)17(20)21)15-11(14-7)16-4-5(3-13-16)10(18)19/h1-4H,(H,14,15)(H,18,19)
InChIKeyZKVZEDDQOJUUNP-UHFFFAOYSA-N
XLogP2.01
TPSA126.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.65
LogP ≤ 52.01
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

1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
CID 66937339
1-[6-chloro-5-(cyclopropylsulfonylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
CID 66937255
1-(6-fluoro-5-propan-2-ylsulfonyl-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid
CID 58156055
1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid
CID 142764582
1-(6-methyl-5-piperidin-1-yl-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid
CID 58156036
1-(5-chloro-2-nitrophenyl)pyrazole-4-carboxylic acid
CID 113316461
1-[6-chloro-5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
CID 58156014
1-(5-fluoro-2-nitrophenyl)pyrazole-4-carboxylic acid
CID 62376628
1-[6-(benzylcarbamoyl)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
CID 58156060
1-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid
CID 58156074
1-(4-bromo-2-nitrophenyl)pyrazole-4-carboxylic acid
CID 55211658
1-(1-oxo-2,7-dihydropyrrolo[3,2-f]quinazolin-3-yl)pyrazole-4-carboxylic acid
CID 135860558

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-nitro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(5-chloro-6-nitro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid (CID 135888974) is 1-(5-chloro-6-nitro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-6-nitro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(5-chloro-6-nitro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc3cc(Cl)c([N+](=O)[O-])cc3[nH]2)c1.
What is the InChIKey of 1-(5-chloro-6-nitro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid?
The InChIKey is ZKVZEDDQOJUUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN5O4/c12-6-1-7-8(2-9(6)17(20)21)15-11(14-7)16-4-5(3-13-16)10(18)19/h1-4H,(H,14,15)(H,18,19).
What are the key properties of 1-(5-chloro-6-nitro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid?
1-(5-chloro-6-nitro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid has a molecular weight of 307.65 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-nitro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 135888974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).