5-oxo-2-(4-phenoxyphenyl)-7-(prop-2-enoylamino)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide

C26H19N5O4 — CID 136928088

IUPAC5-oxo-2-(4-phenoxyphenyl)-7-(prop-2-enoylamino)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide
SMILESC=CC(=O)Nc1ccc2c(c1)c(=O)[nH]c1c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn12
InChIInChI=1S/C26H19N5O4/c1-2-21(32)28-16-10-13-20-19(14-16)26(34)29-25-22(24(27)33)23(30-31(20)25)15-8-11-18(12-9-15)35-17-6-4-3-5-7-17/h2-14H,1H2,(H2,27,33)(H,28,32)(H,29,34)
InChIKeyKLMKAUXNWAULIM-UHFFFAOYSA-N
MW465.47 g/mol
LogP3.86
Rot. Bonds6

About 5-oxo-2-(4-phenoxyphenyl)-7-(prop-2-enoylamino)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide

5-oxo-2-(4-phenoxyphenyl)-7-(prop-2-enoylamino)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide (PubChem CID 136928088) has the molecular formula C26H19N5O4 and a molecular weight of 465.47 g/mol. Its IUPAC name is 5-oxo-2-(4-phenoxyphenyl)-7-(prop-2-enoylamino)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide.

Molecular Properties

Compound Name5-oxo-2-(4-phenoxyphenyl)-7-(prop-2-enoylamino)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide
PubChem CID136928088
Molecular FormulaC26H19N5O4
Molecular Weight465.47 g/mol
Exact Mass465.14
IUPAC Name5-oxo-2-(4-phenoxyphenyl)-7-(prop-2-enoylamino)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide
SMILESC=CC(=O)Nc1ccc2c(c1)c(=O)[nH]c1c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn12
InChIInChI=1S/C26H19N5O4/c1-2-21(32)28-16-10-13-20-19(14-16)26(34)29-25-22(24(27)33)23(30-31(20)25)15-8-11-18(12-9-15)35-17-6-4-3-5-7-17/h2-14H,1H2,(H2,27,33)(H,28,32)(H,29,34)
InChIKeyKLMKAUXNWAULIM-UHFFFAOYSA-N
XLogP3.86
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-2-(4-phenoxyphenyl)-7-(prop-2-enoylamino)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide?
The IUPAC name of 5-oxo-2-(4-phenoxyphenyl)-7-(prop-2-enoylamino)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide (CID 136928088) is 5-oxo-2-(4-phenoxyphenyl)-7-(prop-2-enoylamino)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide.
What is the SMILES notation for 5-oxo-2-(4-phenoxyphenyl)-7-(prop-2-enoylamino)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide?
The canonical SMILES for 5-oxo-2-(4-phenoxyphenyl)-7-(prop-2-enoylamino)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide is C=CC(=O)Nc1ccc2c(c1)c(=O)[nH]c1c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn12.
What is the InChIKey of 5-oxo-2-(4-phenoxyphenyl)-7-(prop-2-enoylamino)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide?
The InChIKey is KLMKAUXNWAULIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O4/c1-2-21(32)28-16-10-13-20-19(14-16)26(34)29-25-22(24(27)33)23(30-31(20)25)15-8-11-18(12-9-15)35-17-6-4-3-5-7-17/h2-14H,1H2,(H2,27,33)(H,28,32)(H,29,34).
What are the key properties of 5-oxo-2-(4-phenoxyphenyl)-7-(prop-2-enoylamino)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide?
5-oxo-2-(4-phenoxyphenyl)-7-(prop-2-enoylamino)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide has a molecular weight of 465.47 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-2-(4-phenoxyphenyl)-7-(prop-2-enoylamino)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide is sourced from PubChem (CID 136928088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).