8-amino-5-oxo-2-(4-phenoxyphenyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide

C23H17N5O3 — CID 136928148

IUPAC8-amino-5-oxo-2-(4-phenoxyphenyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1[nH]c(=O)c1ccc(N)cc12
InChIInChI=1S/C23H17N5O3/c24-14-8-11-17-18(12-14)28-22(26-23(17)30)19(21(25)29)20(27-28)13-6-9-16(10-7-13)31-15-4-2-1-3-5-15/h1-12H,24H2,(H2,25,29)(H,26,30)
InChIKeyIUSVLIMSYXKSJL-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.32
Rot. Bonds4

About 8-amino-5-oxo-2-(4-phenoxyphenyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide

8-amino-5-oxo-2-(4-phenoxyphenyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide (PubChem CID 136928148) has the molecular formula C23H17N5O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is 8-amino-5-oxo-2-(4-phenoxyphenyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide.

Molecular Properties

Compound Name8-amino-5-oxo-2-(4-phenoxyphenyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide
PubChem CID136928148
Molecular FormulaC23H17N5O3
Molecular Weight411.42 g/mol
Exact Mass411.13
IUPAC Name8-amino-5-oxo-2-(4-phenoxyphenyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1[nH]c(=O)c1ccc(N)cc12
InChIInChI=1S/C23H17N5O3/c24-14-8-11-17-18(12-14)28-22(26-23(17)30)19(21(25)29)20(27-28)13-6-9-16(10-7-13)31-15-4-2-1-3-5-15/h1-12H,24H2,(H2,25,29)(H,26,30)
InChIKeyIUSVLIMSYXKSJL-UHFFFAOYSA-N
XLogP3.32
TPSA128.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Zanubrutinib
CID 135565884
((plusmn))-Zanubrutinib
CID 135905454
2-(4-Methoxyphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136391507
2-[4-(2-Methoxyethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136928128
7-[2-(Prop-2-enoylamino)phenyl]-2-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983721
2-[4-(Cyclopropylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983732
2-(4-Cyclopentyloxyphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983746
2-(4-Phenoxyphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983748
7-(Acrylamidomethyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydro pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983767
(R)-Zanubrutinib
CID 137071299
9-[3-(dimethylamino)propoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971394
9-(2-morpholin-4-ylethoxy)-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971407

Frequently Asked Questions

What is the IUPAC name of 8-amino-5-oxo-2-(4-phenoxyphenyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide?
The IUPAC name of 8-amino-5-oxo-2-(4-phenoxyphenyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide (CID 136928148) is 8-amino-5-oxo-2-(4-phenoxyphenyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide.
What is the SMILES notation for 8-amino-5-oxo-2-(4-phenoxyphenyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide?
The canonical SMILES for 8-amino-5-oxo-2-(4-phenoxyphenyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide is NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1[nH]c(=O)c1ccc(N)cc12.
What is the InChIKey of 8-amino-5-oxo-2-(4-phenoxyphenyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide?
The InChIKey is IUSVLIMSYXKSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O3/c24-14-8-11-17-18(12-14)28-22(26-23(17)30)19(21(25)29)20(27-28)13-6-9-16(10-7-13)31-15-4-2-1-3-5-15/h1-12H,24H2,(H2,25,29)(H,26,30).
What are the key properties of 8-amino-5-oxo-2-(4-phenoxyphenyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide?
8-amino-5-oxo-2-(4-phenoxyphenyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide has a molecular weight of 411.42 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-5-oxo-2-(4-phenoxyphenyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide is sourced from PubChem (CID 136928148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).