2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,5-dihydropyrazolo[1,5-a]quinazoline-3-carboxamide

C26H21N5O3 — CID 136928145

IUPAC2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,5-dihydropyrazolo[1,5-a]quinazoline-3-carboxamide
SMILESC=CC(=O)Nc1ccc2c(c1)-n1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1NC2
InChIInChI=1S/C26H21N5O3/c1-2-22(32)29-18-11-8-17-15-28-26-23(25(27)33)24(30-31(26)21(17)14-18)16-9-12-20(13-10-16)34-19-6-4-3-5-7-19/h2-14,28H,1,15H2,(H2,27,33)(H,29,32)
InChIKeyVVUGZGGHDPZCRX-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.48
Rot. Bonds6

About 2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,5-dihydropyrazolo[1,5-a]quinazoline-3-carboxamide

2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,5-dihydropyrazolo[1,5-a]quinazoline-3-carboxamide (PubChem CID 136928145) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,5-dihydropyrazolo[1,5-a]quinazoline-3-carboxamide.

Molecular Properties

Compound Name2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,5-dihydropyrazolo[1,5-a]quinazoline-3-carboxamide
PubChem CID136928145
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Name2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,5-dihydropyrazolo[1,5-a]quinazoline-3-carboxamide
SMILESC=CC(=O)Nc1ccc2c(c1)-n1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1NC2
InChIInChI=1S/C26H21N5O3/c1-2-22(32)29-18-11-8-17-15-28-26-23(25(27)33)24(30-31(26)21(17)14-18)16-9-12-20(13-10-16)34-19-6-4-3-5-7-19/h2-14,28H,1,15H2,(H2,27,33)(H,29,32)
InChIKeyVVUGZGGHDPZCRX-UHFFFAOYSA-N
XLogP4.48
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.48
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 2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,5-dihydropyrazolo[1,5-a]quinazoline-3-carboxamide?
The IUPAC name of 2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,5-dihydropyrazolo[1,5-a]quinazoline-3-carboxamide (CID 136928145) is 2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,5-dihydropyrazolo[1,5-a]quinazoline-3-carboxamide.
What is the SMILES notation for 2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,5-dihydropyrazolo[1,5-a]quinazoline-3-carboxamide?
The canonical SMILES for 2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,5-dihydropyrazolo[1,5-a]quinazoline-3-carboxamide is C=CC(=O)Nc1ccc2c(c1)-n1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1NC2.
What is the InChIKey of 2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,5-dihydropyrazolo[1,5-a]quinazoline-3-carboxamide?
The InChIKey is VVUGZGGHDPZCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c1-2-22(32)29-18-11-8-17-15-28-26-23(25(27)33)24(30-31(26)21(17)14-18)16-9-12-20(13-10-16)34-19-6-4-3-5-7-19/h2-14,28H,1,15H2,(H2,27,33)(H,29,32).
What are the key properties of 2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,5-dihydropyrazolo[1,5-a]quinazoline-3-carboxamide?
2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,5-dihydropyrazolo[1,5-a]quinazoline-3-carboxamide has a molecular weight of 451.49 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-4,5-dihydropyrazolo[1,5-a]quinazoline-3-carboxamide is sourced from PubChem (CID 136928145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).