1-[(4-morpholin-4-ylphenyl)methyl]indazole-3-carbonitrile

C19H18N4O — CID 167857772

IUPAC1-[(4-morpholin-4-ylphenyl)methyl]indazole-3-carbonitrile
SMILESN#Cc1nn(Cc2ccc(N3CCOCC3)cc2)c2ccccc12
InChIInChI=1S/C19H18N4O/c20-13-18-17-3-1-2-4-19(17)23(21-18)14-15-5-7-16(8-6-15)22-9-11-24-12-10-22/h1-8H,9-12,14H2
InChIKeyCKPHJGGBGWJKNK-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.79
Rot. Bonds3

About 1-[(4-morpholin-4-ylphenyl)methyl]indazole-3-carbonitrile

1-[(4-morpholin-4-ylphenyl)methyl]indazole-3-carbonitrile (PubChem CID 167857772) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-[(4-morpholin-4-ylphenyl)methyl]indazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-morpholin-4-ylphenyl)methyl]indazole-3-carbonitrile
PubChem CID167857772
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name1-[(4-morpholin-4-ylphenyl)methyl]indazole-3-carbonitrile
SMILESN#Cc1nn(Cc2ccc(N3CCOCC3)cc2)c2ccccc12
InChIInChI=1S/C19H18N4O/c20-13-18-17-3-1-2-4-19(17)23(21-18)14-15-5-7-16(8-6-15)22-9-11-24-12-10-22/h1-8H,9-12,14H2
InChIKeyCKPHJGGBGWJKNK-UHFFFAOYSA-N
XLogP2.79
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-morpholin-4-ylphenyl)methyl]indazole-3-carbonitrile?
The IUPAC name of 1-[(4-morpholin-4-ylphenyl)methyl]indazole-3-carbonitrile (CID 167857772) is 1-[(4-morpholin-4-ylphenyl)methyl]indazole-3-carbonitrile.
What is the SMILES notation for 1-[(4-morpholin-4-ylphenyl)methyl]indazole-3-carbonitrile?
The canonical SMILES for 1-[(4-morpholin-4-ylphenyl)methyl]indazole-3-carbonitrile is N#Cc1nn(Cc2ccc(N3CCOCC3)cc2)c2ccccc12.
What is the InChIKey of 1-[(4-morpholin-4-ylphenyl)methyl]indazole-3-carbonitrile?
The InChIKey is CKPHJGGBGWJKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O/c20-13-18-17-3-1-2-4-19(17)23(21-18)14-15-5-7-16(8-6-15)22-9-11-24-12-10-22/h1-8H,9-12,14H2.
What are the key properties of 1-[(4-morpholin-4-ylphenyl)methyl]indazole-3-carbonitrile?
1-[(4-morpholin-4-ylphenyl)methyl]indazole-3-carbonitrile has a molecular weight of 318.38 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-morpholin-4-ylphenyl)methyl]indazole-3-carbonitrile is sourced from PubChem (CID 167857772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).