4-bromo-N-(1-ethylbenzimidazol-2-yl)-1-methylpyrazole-3-carboxamide

C14H14BrN5O — CID 844648

IUPAC4-bromo-N-(1-ethylbenzimidazol-2-yl)-1-methylpyrazole-3-carboxamide
SMILESCCn1c(NC(=O)c2nn(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)
InChIKeySPOKXYVWOLREHC-UHFFFAOYSA-N
MW348.20 g/mol
LogP2.80
Rot. Bonds3

About 4-bromo-N-(1-ethylbenzimidazol-2-yl)-1-methylpyrazole-3-carboxamide

4-bromo-N-(1-ethylbenzimidazol-2-yl)-1-methylpyrazole-3-carboxamide (PubChem CID 844648) has the molecular formula C14H14BrN5O and a molecular weight of 348.20 g/mol. Its IUPAC name is 4-bromo-N-(1-ethylbenzimidazol-2-yl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(1-ethylbenzimidazol-2-yl)-1-methylpyrazole-3-carboxamide
PubChem CID844648
Molecular FormulaC14H14BrN5O
Molecular Weight348.20 g/mol
Exact Mass347.04
IUPAC Name4-bromo-N-(1-ethylbenzimidazol-2-yl)-1-methylpyrazole-3-carboxamide
SMILESCCn1c(NC(=O)c2nn(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)
InChIKeySPOKXYVWOLREHC-UHFFFAOYSA-N
XLogP2.80
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-ethylbenzimidazol-2-yl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(1-ethylbenzimidazol-2-yl)-1-methylpyrazole-3-carboxamide (CID 844648) is 4-bromo-N-(1-ethylbenzimidazol-2-yl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(1-ethylbenzimidazol-2-yl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(1-ethylbenzimidazol-2-yl)-1-methylpyrazole-3-carboxamide is CCn1c(NC(=O)c2nn(C)cc2Br)nc2ccccc21.
What is the InChIKey of 4-bromo-N-(1-ethylbenzimidazol-2-yl)-1-methylpyrazole-3-carboxamide?
The InChIKey is SPOKXYVWOLREHC-UHFFFAOYSA-N. 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).
What are the key properties of 4-bromo-N-(1-ethylbenzimidazol-2-yl)-1-methylpyrazole-3-carboxamide?
4-bromo-N-(1-ethylbenzimidazol-2-yl)-1-methylpyrazole-3-carboxamide has a molecular weight of 348.20 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-ethylbenzimidazol-2-yl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 844648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).