3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3H-benzimidazole-5-carboxamide

C38H32N10O3 — CID 158543340

IUPAC3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCn1cc(-c2cc(Oc3cccc(N)c3)ccn2)cn1.Cn1cc(-c2cc(Oc3cccc(NC(=O)c4ccc5nc[nH]c5c4)c3)ccn2)cn1
InChIInChI=1S/C23H18N6O2.C15H14N4O/c1-29-13-16(12-27-29)21-11-19(7-8-24-21)31-18-4-2-3-17(10-18)28-23(30)15-5-6-20-22(9-15)26-14-25-20;1-19-10-11(9-18-19)15-8-14(5-6-17-15)20-13-4-2-3-12(16)7-13/h2-14H,1H3,(H,25,26)(H,28,30);2-10H,16H2,1H3
InChIKeyHOULOOKUWGUAHG-UHFFFAOYSA-N
MW676.74 g/mol
LogP7.26
Rot. Bonds8

About 3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3H-benzimidazole-5-carboxamide

3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 158543340) has the molecular formula C38H32N10O3 and a molecular weight of 676.74 g/mol. Its IUPAC name is 3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID158543340
Molecular FormulaC38H32N10O3
Molecular Weight676.74 g/mol
Exact Mass676.27
IUPAC Name3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCn1cc(-c2cc(Oc3cccc(N)c3)ccn2)cn1.Cn1cc(-c2cc(Oc3cccc(NC(=O)c4ccc5nc[nH]c5c4)c3)ccn2)cn1
InChIInChI=1S/C23H18N6O2.C15H14N4O/c1-29-13-16(12-27-29)21-11-19(7-8-24-21)31-18-4-2-3-17(10-18)28-23(30)15-5-6-20-22(9-15)26-14-25-20;1-19-10-11(9-18-19)15-8-14(5-6-17-15)20-13-4-2-3-12(16)7-13/h2-14H,1H3,(H,25,26)(H,28,30);2-10H,16H2,1H3
InChIKeyHOULOOKUWGUAHG-UHFFFAOYSA-N
XLogP7.26
TPSA163.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.74
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3H-benzimidazole-5-carboxamide (CID 158543340) is 3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3H-benzimidazole-5-carboxamide is Cn1cc(-c2cc(Oc3cccc(N)c3)ccn2)cn1.Cn1cc(-c2cc(Oc3cccc(NC(=O)c4ccc5nc[nH]c5c4)c3)ccn2)cn1.
What is the InChIKey of 3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is HOULOOKUWGUAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2.C15H14N4O/c1-29-13-16(12-27-29)21-11-19(7-8-24-21)31-18-4-2-3-17(10-18)28-23(30)15-5-6-20-22(9-15)26-14-25-20;1-19-10-11(9-18-19)15-8-14(5-6-17-15)20-13-4-2-3-12(16)7-13/h2-14H,1H3,(H,25,26)(H,28,30);2-10H,16H2,1H3.
What are the key properties of 3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3H-benzimidazole-5-carboxamide?
3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 676.74 g/mol, XLogP of 7.26, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline;N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 158543340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).