4-[4-hydroxy-5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]benzonitrile

C18H13N5O2 — CID 135988702

IUPAC4-[4-hydroxy-5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]benzonitrile
SMILESCOc1ccc2nc(-c3[nH]nc(-c4ccc(C#N)cc4)c3O)[nH]c2c1
InChIInChI=1S/C18H13N5O2/c1-25-12-6-7-13-14(8-12)21-18(20-13)16-17(24)15(22-23-16)11-4-2-10(9-19)3-5-11/h2-8,24H,1H3,(H,20,21)(H,22,23)
InChIKeyNKLQDNPASGHBSQ-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.21
Rot. Bonds3

About 4-[4-hydroxy-5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]benzonitrile

4-[4-hydroxy-5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]benzonitrile (PubChem CID 135988702) has the molecular formula C18H13N5O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 4-[4-hydroxy-5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-hydroxy-5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]benzonitrile
PubChem CID135988702
Molecular FormulaC18H13N5O2
Molecular Weight331.34 g/mol
Exact Mass331.11
IUPAC Name4-[4-hydroxy-5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]benzonitrile
SMILESCOc1ccc2nc(-c3[nH]nc(-c4ccc(C#N)cc4)c3O)[nH]c2c1
InChIInChI=1S/C18H13N5O2/c1-25-12-6-7-13-14(8-12)21-18(20-13)16-17(24)15(22-23-16)11-4-2-10(9-19)3-5-11/h2-8,24H,1H3,(H,20,21)(H,22,23)
InChIKeyNKLQDNPASGHBSQ-UHFFFAOYSA-N
XLogP3.21
TPSA110.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[4-hydroxy-5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]benzonitrile (CID 135988702) is 4-[4-hydroxy-5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[4-hydroxy-5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[4-hydroxy-5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]benzonitrile is COc1ccc2nc(-c3[nH]nc(-c4ccc(C#N)cc4)c3O)[nH]c2c1.
What is the InChIKey of 4-[4-hydroxy-5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]benzonitrile?
The InChIKey is NKLQDNPASGHBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2/c1-25-12-6-7-13-14(8-12)21-18(20-13)16-17(24)15(22-23-16)11-4-2-10(9-19)3-5-11/h2-8,24H,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[4-hydroxy-5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]benzonitrile?
4-[4-hydroxy-5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]benzonitrile has a molecular weight of 331.34 g/mol, XLogP of 3.21, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 135988702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).