2-[5-[4-(azidomethyl)phenyl]-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide

C19H16N8O2 — CID 136988244

IUPAC2-[5-[4-(azidomethyl)phenyl]-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide
SMILESCn1nc(-c2ccc(CN=[N+]=[N-])cc2)c(O)c1-c1nc2ccc(C(N)=O)cc2[nH]1
InChIInChI=1S/C19H16N8O2/c1-27-16(19-23-13-7-6-12(18(20)29)8-14(13)24-19)17(28)15(25-27)11-4-2-10(3-5-11)9-22-26-21/h2-8,28H,9H2,1H3,(H2,20,29)(H,23,24)
InChIKeyPYTGIVPUYDCDTG-UHFFFAOYSA-N
MW388.39 g/mol
LogP3.25
Rot. Bonds5

About 2-[5-[4-(azidomethyl)phenyl]-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide

2-[5-[4-(azidomethyl)phenyl]-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 136988244) has the molecular formula C19H16N8O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is 2-[5-[4-(azidomethyl)phenyl]-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[5-[4-(azidomethyl)phenyl]-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide
PubChem CID136988244
Molecular FormulaC19H16N8O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC Name2-[5-[4-(azidomethyl)phenyl]-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide
SMILESCn1nc(-c2ccc(CN=[N+]=[N-])cc2)c(O)c1-c1nc2ccc(C(N)=O)cc2[nH]1
InChIInChI=1S/C19H16N8O2/c1-27-16(19-23-13-7-6-12(18(20)29)8-14(13)24-19)17(28)15(25-27)11-4-2-10(3-5-11)9-22-26-21/h2-8,28H,9H2,1H3,(H2,20,29)(H,23,24)
InChIKeyPYTGIVPUYDCDTG-UHFFFAOYSA-N
XLogP3.25
TPSA158.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl N-[[4-[5-(6-carbamoyl-1H-benzimidazol-2-yl)-4-hydroxy-1-methylpyrazol-3-yl]phenyl]methyl]carbamate
CID 135988697
2-[5-(4-cyclopropylphenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide
CID 135857348
2-[5-(3-chlorophenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide
CID 135988661
2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide
CID 135988800
5-(6-isocyano-1H-benzimidazol-2-yl)-1-methyl-3-(4-phenylphenyl)pyrazol-4-ol
CID 135988793
5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]pyrazol-4-ol
CID 136988228
5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-chlorophenyl)-1-methylpyrazol-4-ol;3-(4-chlorophenyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol;methane
CID 158133695
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-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide;methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide
CID 158194954
[2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] formate
CID 135988871
ethyl 2-[4-hydroxy-2-methyl-5-(4-methylphenyl)pyrazol-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-6-ium-6-carboxylate
CID 135988848
2-(1-benzyl-4-hydroxy-5-phenylpyrazol-3-yl)-3H-benzimidazole-5-carbonitrile;2-(2-benzyl-4-hydroxy-5-phenylpyrazol-3-yl)-3H-benzimidazole-5-carbonitrile;2-(1-benzyl-4-hydroxy-5-phenylpyrazol-3-yl)-3H-benzimidazole-5-carboxamide;2-(2-benzyl-4-hydroxy-5-phenylpyrazol-3-yl)-3H-benzimidazole-5-carboxamide;2-(1-benzyl-4-hydroxy-5-phenylpyrazol-3-yl)-3H-benzimidazole-5-carboxylic acid
CID 157321586

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(azidomethyl)phenyl]-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[5-[4-(azidomethyl)phenyl]-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide (CID 136988244) is 2-[5-[4-(azidomethyl)phenyl]-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[5-[4-(azidomethyl)phenyl]-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[5-[4-(azidomethyl)phenyl]-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide is Cn1nc(-c2ccc(CN=[N+]=[N-])cc2)c(O)c1-c1nc2ccc(C(N)=O)cc2[nH]1.
What is the InChIKey of 2-[5-[4-(azidomethyl)phenyl]-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide?
The InChIKey is PYTGIVPUYDCDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N8O2/c1-27-16(19-23-13-7-6-12(18(20)29)8-14(13)24-19)17(28)15(25-27)11-4-2-10(3-5-11)9-22-26-21/h2-8,28H,9H2,1H3,(H2,20,29)(H,23,24).
What are the key properties of 2-[5-[4-(azidomethyl)phenyl]-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide?
2-[5-[4-(azidomethyl)phenyl]-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 388.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(azidomethyl)phenyl]-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 136988244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).