3-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-6-nitrobenzimidazole-4-carboxylic acid

C19H13ClFN5O4 — CID 142521605

IUPAC3-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-6-nitrobenzimidazole-4-carboxylic acid
SMILESCc1nn(C)c(-n2cnc3cc([N+](=O)[O-])cc(C(=O)O)c32)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C19H13ClFN5O4/c1-9-16(12-4-3-10(21)5-14(12)20)18(24(2)23-9)25-8-22-15-7-11(26(29)30)6-13(17(15)25)19(27)28/h3-8H,1-2H3,(H,27,28)
InChIKeyQCKMOZNHNDCLJS-UHFFFAOYSA-N
MW429.80 g/mol
LogP4.13
Rot. Bonds4

About 3-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-6-nitrobenzimidazole-4-carboxylic acid

3-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-6-nitrobenzimidazole-4-carboxylic acid (PubChem CID 142521605) has the molecular formula C19H13ClFN5O4 and a molecular weight of 429.80 g/mol. Its IUPAC name is 3-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-6-nitrobenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-6-nitrobenzimidazole-4-carboxylic acid
PubChem CID142521605
Molecular FormulaC19H13ClFN5O4
Molecular Weight429.80 g/mol
Exact Mass429.06
IUPAC Name3-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-6-nitrobenzimidazole-4-carboxylic acid
SMILESCc1nn(C)c(-n2cnc3cc([N+](=O)[O-])cc(C(=O)O)c32)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C19H13ClFN5O4/c1-9-16(12-4-3-10(21)5-14(12)20)18(24(2)23-9)25-8-22-15-7-11(26(29)30)6-13(17(15)25)19(27)28/h3-8H,1-2H3,(H,27,28)
InChIKeyQCKMOZNHNDCLJS-UHFFFAOYSA-N
XLogP4.13
TPSA116.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.80
LogP ≤ 54.13
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-6-nitrobenzimidazole-4-carboxylic acid?
The IUPAC name of 3-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-6-nitrobenzimidazole-4-carboxylic acid (CID 142521605) is 3-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-6-nitrobenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-6-nitrobenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-6-nitrobenzimidazole-4-carboxylic acid is Cc1nn(C)c(-n2cnc3cc([N+](=O)[O-])cc(C(=O)O)c32)c1-c1ccc(F)cc1Cl.
What is the InChIKey of 3-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-6-nitrobenzimidazole-4-carboxylic acid?
The InChIKey is QCKMOZNHNDCLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN5O4/c1-9-16(12-4-3-10(21)5-14(12)20)18(24(2)23-9)25-8-22-15-7-11(26(29)30)6-13(17(15)25)19(27)28/h3-8H,1-2H3,(H,27,28).
What are the key properties of 3-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-6-nitrobenzimidazole-4-carboxylic acid?
3-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-6-nitrobenzimidazole-4-carboxylic acid has a molecular weight of 429.80 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-6-nitrobenzimidazole-4-carboxylic acid is sourced from PubChem (CID 142521605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).