7-[3-(2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H22N4O3 — CID 149355436

IUPAC7-[3-(2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)Cc1cccc(-c2ccnc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn23)c1
InChIInChI=1S/C29H22N4O3/c1-2-22(34)18-19-7-6-8-21(17-19)25-15-16-31-29-26(28(30)35)27(32-33(25)29)20-11-13-24(14-12-20)36-23-9-4-3-5-10-23/h2-17H,1,18H2,(H2,30,35)
InChIKeyYGVXINOVTDUWRJ-UHFFFAOYSA-N
MW474.52 g/mol
LogP5.25
Rot. Bonds8

About 7-[3-(2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

7-[3-(2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 149355436) has the molecular formula C29H22N4O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is 7-[3-(2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-[3-(2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID149355436
Molecular FormulaC29H22N4O3
Molecular Weight474.52 g/mol
Exact Mass474.17
IUPAC Name7-[3-(2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)Cc1cccc(-c2ccnc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn23)c1
InChIInChI=1S/C29H22N4O3/c1-2-22(34)18-19-7-6-8-21(17-19)25-15-16-31-29-26(28(30)35)27(32-33(25)29)20-11-13-24(14-12-20)36-23-9-4-3-5-10-23/h2-17H,1,18H2,(H2,30,35)
InChIKeyYGVXINOVTDUWRJ-UHFFFAOYSA-N
XLogP5.25
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(2-aminophenyl)-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 142799095
(7S)-2-(4-phenoxyphenyl)-7-[3-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137228128
N-[[3-[2-amino-4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide
CID 129142730
7-methyl-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983797
(7S)-2-(4-phenylmethoxyphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137228132
8-amino-2-(4-phenoxyphenyl)-4,5-dihydropyrazolo[1,5-a]quinazoline-3-carboxamide;8-amino-2-(4-phenoxyphenyl)pyrazolo[1,5-a]quinazoline-3-carboxamide;methane
CID 158266737
(9S)-4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-5-carboxamide
CID 144735873
(2S,6R)-11-(4-phenoxyphenyl)-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide
CID 136970117
(7R)-7-(3-aminophenyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137228120
2-[4-(4-fluorophenoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983709
7-(3-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 11209321
[3-[3-amino-4-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]phenyl]-morpholin-4-ylmethanone
CID 154272317

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-[3-(2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 149355436) is 7-[3-(2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-[3-(2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-[3-(2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)Cc1cccc(-c2ccnc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn23)c1.
What is the InChIKey of 7-[3-(2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YGVXINOVTDUWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O3/c1-2-22(34)18-19-7-6-8-21(17-19)25-15-16-31-29-26(28(30)35)27(32-33(25)29)20-11-13-24(14-12-20)36-23-9-4-3-5-10-23/h2-17H,1,18H2,(H2,30,35).
What are the key properties of 7-[3-(2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-[3-(2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 474.52 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 149355436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).