4-(2-aminophenyl)-1-butyl-5-(2-hydroxy-2-methylpropyl)pyrazole-3-carbonitrile

C18H24N4O — CID 66958336

IUPAC4-(2-aminophenyl)-1-butyl-5-(2-hydroxy-2-methylpropyl)pyrazole-3-carbonitrile
SMILESCCCCn1nc(C#N)c(-c2ccccc2N)c1CC(C)(C)O
InChIInChI=1S/C18H24N4O/c1-4-5-10-22-16(11-18(2,3)23)17(15(12-19)21-22)13-8-6-7-9-14(13)20/h6-9,23H,4-5,10-11,20H2,1-3H3
InChIKeyUGQLOZIHEXKGMR-UHFFFAOYSA-N
MW312.42 g/mol
LogP3.12
Rot. Bonds6

About 4-(2-aminophenyl)-1-butyl-5-(2-hydroxy-2-methylpropyl)pyrazole-3-carbonitrile

4-(2-aminophenyl)-1-butyl-5-(2-hydroxy-2-methylpropyl)pyrazole-3-carbonitrile (PubChem CID 66958336) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 4-(2-aminophenyl)-1-butyl-5-(2-hydroxy-2-methylpropyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-(2-aminophenyl)-1-butyl-5-(2-hydroxy-2-methylpropyl)pyrazole-3-carbonitrile
PubChem CID66958336
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name4-(2-aminophenyl)-1-butyl-5-(2-hydroxy-2-methylpropyl)pyrazole-3-carbonitrile
SMILESCCCCn1nc(C#N)c(-c2ccccc2N)c1CC(C)(C)O
InChIInChI=1S/C18H24N4O/c1-4-5-10-22-16(11-18(2,3)23)17(15(12-19)21-22)13-8-6-7-9-14(13)20/h6-9,23H,4-5,10-11,20H2,1-3H3
InChIKeyUGQLOZIHEXKGMR-UHFFFAOYSA-N
XLogP3.12
TPSA87.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenyl)-1-butyl-5-(2-hydroxy-2-methylpropyl)pyrazole-3-carbonitrile?
The IUPAC name of 4-(2-aminophenyl)-1-butyl-5-(2-hydroxy-2-methylpropyl)pyrazole-3-carbonitrile (CID 66958336) is 4-(2-aminophenyl)-1-butyl-5-(2-hydroxy-2-methylpropyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 4-(2-aminophenyl)-1-butyl-5-(2-hydroxy-2-methylpropyl)pyrazole-3-carbonitrile?
The canonical SMILES for 4-(2-aminophenyl)-1-butyl-5-(2-hydroxy-2-methylpropyl)pyrazole-3-carbonitrile is CCCCn1nc(C#N)c(-c2ccccc2N)c1CC(C)(C)O.
What is the InChIKey of 4-(2-aminophenyl)-1-butyl-5-(2-hydroxy-2-methylpropyl)pyrazole-3-carbonitrile?
The InChIKey is UGQLOZIHEXKGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-4-5-10-22-16(11-18(2,3)23)17(15(12-19)21-22)13-8-6-7-9-14(13)20/h6-9,23H,4-5,10-11,20H2,1-3H3.
What are the key properties of 4-(2-aminophenyl)-1-butyl-5-(2-hydroxy-2-methylpropyl)pyrazole-3-carbonitrile?
4-(2-aminophenyl)-1-butyl-5-(2-hydroxy-2-methylpropyl)pyrazole-3-carbonitrile has a molecular weight of 312.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenyl)-1-butyl-5-(2-hydroxy-2-methylpropyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 66958336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).