2-(4-hydroxyphenyl)-3-[1-methyl-4-(4-methyl-1-oxo-2H-phthalazin-6-yl)pyrazol-5-yl]prop-2-enenitrile

C22H17N5O2 — CID 175486398

IUPAC2-(4-hydroxyphenyl)-3-[1-methyl-4-(4-methyl-1-oxo-2H-phthalazin-6-yl)pyrazol-5-yl]prop-2-enenitrile
SMILESCc1n[nH]c(=O)c2ccc(-c3cnn(C)c3C=C(C#N)c3ccc(O)cc3)cc12
InChIInChI=1S/C22H17N5O2/c1-13-19-9-15(5-8-18(19)22(29)26-25-13)20-12-24-27(2)21(20)10-16(11-23)14-3-6-17(28)7-4-14/h3-10,12,28H,1-2H3,(H,26,29)
InChIKeyUGOGKVYVXKMPKL-UHFFFAOYSA-N
MW383.41 g/mol
LogP3.40
Rot. Bonds3

About 2-(4-hydroxyphenyl)-3-[1-methyl-4-(4-methyl-1-oxo-2H-phthalazin-6-yl)pyrazol-5-yl]prop-2-enenitrile

2-(4-hydroxyphenyl)-3-[1-methyl-4-(4-methyl-1-oxo-2H-phthalazin-6-yl)pyrazol-5-yl]prop-2-enenitrile (PubChem CID 175486398) has the molecular formula C22H17N5O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-3-[1-methyl-4-(4-methyl-1-oxo-2H-phthalazin-6-yl)pyrazol-5-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-3-[1-methyl-4-(4-methyl-1-oxo-2H-phthalazin-6-yl)pyrazol-5-yl]prop-2-enenitrile
PubChem CID175486398
Molecular FormulaC22H17N5O2
Molecular Weight383.41 g/mol
Exact Mass383.14
IUPAC Name2-(4-hydroxyphenyl)-3-[1-methyl-4-(4-methyl-1-oxo-2H-phthalazin-6-yl)pyrazol-5-yl]prop-2-enenitrile
SMILESCc1n[nH]c(=O)c2ccc(-c3cnn(C)c3C=C(C#N)c3ccc(O)cc3)cc12
InChIInChI=1S/C22H17N5O2/c1-13-19-9-15(5-8-18(19)22(29)26-25-13)20-12-24-27(2)21(20)10-16(11-23)14-3-6-17(28)7-4-14/h3-10,12,28H,1-2H3,(H,26,29)
InChIKeyUGOGKVYVXKMPKL-UHFFFAOYSA-N
XLogP3.40
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-3-[1-methyl-4-(4-methyl-1-oxo-2H-phthalazin-6-yl)pyrazol-5-yl]prop-2-enenitrile?
The IUPAC name of 2-(4-hydroxyphenyl)-3-[1-methyl-4-(4-methyl-1-oxo-2H-phthalazin-6-yl)pyrazol-5-yl]prop-2-enenitrile (CID 175486398) is 2-(4-hydroxyphenyl)-3-[1-methyl-4-(4-methyl-1-oxo-2H-phthalazin-6-yl)pyrazol-5-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(4-hydroxyphenyl)-3-[1-methyl-4-(4-methyl-1-oxo-2H-phthalazin-6-yl)pyrazol-5-yl]prop-2-enenitrile?
The canonical SMILES for 2-(4-hydroxyphenyl)-3-[1-methyl-4-(4-methyl-1-oxo-2H-phthalazin-6-yl)pyrazol-5-yl]prop-2-enenitrile is Cc1n[nH]c(=O)c2ccc(-c3cnn(C)c3C=C(C#N)c3ccc(O)cc3)cc12.
What is the InChIKey of 2-(4-hydroxyphenyl)-3-[1-methyl-4-(4-methyl-1-oxo-2H-phthalazin-6-yl)pyrazol-5-yl]prop-2-enenitrile?
The InChIKey is UGOGKVYVXKMPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2/c1-13-19-9-15(5-8-18(19)22(29)26-25-13)20-12-24-27(2)21(20)10-16(11-23)14-3-6-17(28)7-4-14/h3-10,12,28H,1-2H3,(H,26,29).
What are the key properties of 2-(4-hydroxyphenyl)-3-[1-methyl-4-(4-methyl-1-oxo-2H-phthalazin-6-yl)pyrazol-5-yl]prop-2-enenitrile?
2-(4-hydroxyphenyl)-3-[1-methyl-4-(4-methyl-1-oxo-2H-phthalazin-6-yl)pyrazol-5-yl]prop-2-enenitrile has a molecular weight of 383.41 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-3-[1-methyl-4-(4-methyl-1-oxo-2H-phthalazin-6-yl)pyrazol-5-yl]prop-2-enenitrile is sourced from PubChem (CID 175486398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).