6-[(1,3-dioxoisoindol-2-yl)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H23N5O4 — CID 136928080

IUPAC6-[(1,3-dioxoisoindol-2-yl)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC(CN1C(=O)c3ccccc3C1=O)C2
InChIInChI=1S/C28H23N5O4/c29-25(34)23-24(18-10-12-20(13-11-18)37-19-6-2-1-3-7-19)31-33-16-17(14-30-26(23)33)15-32-27(35)21-8-4-5-9-22(21)28(32)36/h1-13,17,30H,14-16H2,(H2,29,34)
InChIKeyJJTJINDKTOIFHA-UHFFFAOYSA-N
MW493.52 g/mol
LogP3.78
Rot. Bonds6

About 6-[(1,3-dioxoisoindol-2-yl)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

6-[(1,3-dioxoisoindol-2-yl)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136928080) has the molecular formula C28H23N5O4 and a molecular weight of 493.52 g/mol. Its IUPAC name is 6-[(1,3-dioxoisoindol-2-yl)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-[(1,3-dioxoisoindol-2-yl)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136928080
Molecular FormulaC28H23N5O4
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Name6-[(1,3-dioxoisoindol-2-yl)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC(CN1C(=O)c3ccccc3C1=O)C2
InChIInChI=1S/C28H23N5O4/c29-25(34)23-24(18-10-12-20(13-11-18)37-19-6-2-1-3-7-19)31-33-16-17(14-30-26(23)33)15-32-27(35)21-8-4-5-9-22(21)28(32)36/h1-13,17,30H,14-16H2,(H2,29,34)
InChIKeyJJTJINDKTOIFHA-UHFFFAOYSA-N
XLogP3.78
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,6R)-11-(4-phenoxyphenyl)-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide
CID 136970117
3-chloro-1-piperidin-1-ylpropan-1-one;2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 170576170
6-amino-2-(4-phenoxycyclohexa-1,3-dien-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 163946949
(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
6-amino-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 144735900
6-amino-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;methanamine
CID 144735899
(7R)-7-(3-aminophenyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137228120
8-formyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167151491
2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1,8-dicarboxamide
CID 175750463
8-methoxy-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971390
7-[(but-2-ynoylamino)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983705
(7S)-2-(4-phenoxyphenyl)-7-[3-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137228128

Frequently Asked Questions

What is the IUPAC name of 6-[(1,3-dioxoisoindol-2-yl)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-[(1,3-dioxoisoindol-2-yl)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136928080) is 6-[(1,3-dioxoisoindol-2-yl)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-[(1,3-dioxoisoindol-2-yl)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-[(1,3-dioxoisoindol-2-yl)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC(CN1C(=O)c3ccccc3C1=O)C2.
What is the InChIKey of 6-[(1,3-dioxoisoindol-2-yl)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JJTJINDKTOIFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O4/c29-25(34)23-24(18-10-12-20(13-11-18)37-19-6-2-1-3-7-19)31-33-16-17(14-30-26(23)33)15-32-27(35)21-8-4-5-9-22(21)28(32)36/h1-13,17,30H,14-16H2,(H2,29,34).
What are the key properties of 6-[(1,3-dioxoisoindol-2-yl)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
6-[(1,3-dioxoisoindol-2-yl)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 493.52 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,3-dioxoisoindol-2-yl)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136928080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).