4-bromo-N-(1-ethylbenzimidazol-2-yl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide

C14H15BrN5O+ — CID 4745006

IUPAC4-bromo-N-(1-ethylbenzimidazol-2-yl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide
SMILESCCn1c(NC(=O)c2[nH][n+](C)cc2Br)nc2ccccc21
InChIInChI=1S/C14H14BrN5O/c1-3-20-11-7-5-4-6-10(11)16-14(20)17-13(21)12-9(15)8-19(2)18-12/h4-8H,3H2,1-2H3,(H,16,17,21)/p+1
InChIKeySPOKXYVWOLREHC-UHFFFAOYSA-O
MW349.21 g/mol
LogP2.22
Rot. Bonds3

About 4-bromo-N-(1-ethylbenzimidazol-2-yl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide

4-bromo-N-(1-ethylbenzimidazol-2-yl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide (PubChem CID 4745006) has the molecular formula C14H15BrN5O+ and a molecular weight of 349.21 g/mol. Its IUPAC name is 4-bromo-N-(1-ethylbenzimidazol-2-yl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(1-ethylbenzimidazol-2-yl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide
PubChem CID4745006
Molecular FormulaC14H15BrN5O+
Molecular Weight349.21 g/mol
Exact Mass348.05
IUPAC Name4-bromo-N-(1-ethylbenzimidazol-2-yl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide
SMILESCCn1c(NC(=O)c2[nH][n+](C)cc2Br)nc2ccccc21
InChIInChI=1S/C14H14BrN5O/c1-3-20-11-7-5-4-6-10(11)16-14(20)17-13(21)12-9(15)8-19(2)18-12/h4-8H,3H2,1-2H3,(H,16,17,21)/p+1
InChIKeySPOKXYVWOLREHC-UHFFFAOYSA-O
XLogP2.22
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-ethylbenzimidazol-2-yl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide?
The IUPAC name of 4-bromo-N-(1-ethylbenzimidazol-2-yl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide (CID 4745006) is 4-bromo-N-(1-ethylbenzimidazol-2-yl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide.
What is the SMILES notation for 4-bromo-N-(1-ethylbenzimidazol-2-yl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide?
The canonical SMILES for 4-bromo-N-(1-ethylbenzimidazol-2-yl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide is CCn1c(NC(=O)c2[nH][n+](C)cc2Br)nc2ccccc21.
What is the InChIKey of 4-bromo-N-(1-ethylbenzimidazol-2-yl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide?
The InChIKey is SPOKXYVWOLREHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14BrN5O/c1-3-20-11-7-5-4-6-10(11)16-14(20)17-13(21)12-9(15)8-19(2)18-12/h4-8H,3H2,1-2H3,(H,16,17,21)/p+1.
What are the key properties of 4-bromo-N-(1-ethylbenzimidazol-2-yl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide?
4-bromo-N-(1-ethylbenzimidazol-2-yl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide has a molecular weight of 349.21 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-ethylbenzimidazol-2-yl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide is sourced from PubChem (CID 4745006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).