2-[5-(4-bromophenyl)-2-ethyl-4-hydroxypyrazol-3-yl]-3H-benzimidazole-5-carboximidamide

C19H17BrN6O — CID 135857263

IUPAC2-[5-(4-bromophenyl)-2-ethyl-4-hydroxypyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3c(O)c(-c4ccc(Br)cc4)nn3CC)[nH]c2c1
InChIInChI=1S/C19H17BrN6O/c1-2-26-16(17(27)15(25-26)10-3-6-12(20)7-4-10)19-23-13-8-5-11(18(21)22)9-14(13)24-19/h3-9,27H,2H2,1H3,(H3,21,22)(H,23,24)
InChIKeyQAXHKKDZBGIEDU-UHFFFAOYSA-N
MW425.29 g/mol
LogP3.87
Rot. Bonds4

About 2-[5-(4-bromophenyl)-2-ethyl-4-hydroxypyrazol-3-yl]-3H-benzimidazole-5-carboximidamide

2-[5-(4-bromophenyl)-2-ethyl-4-hydroxypyrazol-3-yl]-3H-benzimidazole-5-carboximidamide (PubChem CID 135857263) has the molecular formula C19H17BrN6O and a molecular weight of 425.29 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-2-ethyl-4-hydroxypyrazol-3-yl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-2-ethyl-4-hydroxypyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
PubChem CID135857263
Molecular FormulaC19H17BrN6O
Molecular Weight425.29 g/mol
Exact Mass424.06
IUPAC Name2-[5-(4-bromophenyl)-2-ethyl-4-hydroxypyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3c(O)c(-c4ccc(Br)cc4)nn3CC)[nH]c2c1
InChIInChI=1S/C19H17BrN6O/c1-2-26-16(17(27)15(25-26)10-3-6-12(20)7-4-10)19-23-13-8-5-11(18(21)22)9-14(13)24-19/h3-9,27H,2H2,1H3,(H3,21,22)(H,23,24)
InChIKeyQAXHKKDZBGIEDU-UHFFFAOYSA-N
XLogP3.87
TPSA116.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-chlorophenyl)-2-ethyl-4-hydroxypyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
CID 135988870
2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 5327049
2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol
CID 139912797
2-(4-phenylphenyl)-3H-benzimidazole-5-carboximidamide
CID 15435186
2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 10227902
2-[2-[[5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-bromophenyl)-4-hydroxypyrazol-1-yl]methyl]-4-hydroxy-5-[4-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]-3H-benzimidazole-5-carboxamide
CID 143898597
2-(2-hydroxy-3-methylphenyl)-3H-benzimidazole-5-carboximidamide
CID 135501618
2-(3-methyl-2-pyridinyl)-3H-benzimidazole-5-carboximidamide
CID 153286644
2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)selenophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 146014497
2-[2-hydroxy-3-(3-propan-2-ylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 136601484
2-(3-methyl-2-pyridinyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 153286643
2-[4-[4-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
CID 162642784

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-2-ethyl-4-hydroxypyrazol-3-yl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[5-(4-bromophenyl)-2-ethyl-4-hydroxypyrazol-3-yl]-3H-benzimidazole-5-carboximidamide (CID 135857263) is 2-[5-(4-bromophenyl)-2-ethyl-4-hydroxypyrazol-3-yl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[5-(4-bromophenyl)-2-ethyl-4-hydroxypyrazol-3-yl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[5-(4-bromophenyl)-2-ethyl-4-hydroxypyrazol-3-yl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(-c3c(O)c(-c4ccc(Br)cc4)nn3CC)[nH]c2c1.
What is the InChIKey of 2-[5-(4-bromophenyl)-2-ethyl-4-hydroxypyrazol-3-yl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is QAXHKKDZBGIEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN6O/c1-2-26-16(17(27)15(25-26)10-3-6-12(20)7-4-10)19-23-13-8-5-11(18(21)22)9-14(13)24-19/h3-9,27H,2H2,1H3,(H3,21,22)(H,23,24).
What are the key properties of 2-[5-(4-bromophenyl)-2-ethyl-4-hydroxypyrazol-3-yl]-3H-benzimidazole-5-carboximidamide?
2-[5-(4-bromophenyl)-2-ethyl-4-hydroxypyrazol-3-yl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 425.29 g/mol, XLogP of 3.87, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-2-ethyl-4-hydroxypyrazol-3-yl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 135857263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).