4-bromo-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]benzamide

C21H16BrN5O3 — CID 136615366

IUPAC4-bromo-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]benzamide
SMILESO=C(Nc1cc(-c2ccco2)nn1-c1nc2c(c(=O)[nH]1)CCC2)c1ccc(Br)cc1
InChIInChI=1S/C21H16BrN5O3/c22-13-8-6-12(7-9-13)19(28)24-18-11-16(17-5-2-10-30-17)26-27(18)21-23-15-4-1-3-14(15)20(29)25-21/h2,5-11H,1,3-4H2,(H,24,28)(H,23,25,29)
InChIKeyHULAQLVUVWWKEL-UHFFFAOYSA-N
MW466.30 g/mol
LogP3.72
Rot. Bonds4

About 4-bromo-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]benzamide

4-bromo-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]benzamide (PubChem CID 136615366) has the molecular formula C21H16BrN5O3 and a molecular weight of 466.30 g/mol. Its IUPAC name is 4-bromo-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]benzamide
PubChem CID136615366
Molecular FormulaC21H16BrN5O3
Molecular Weight466.30 g/mol
Exact Mass465.04
IUPAC Name4-bromo-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]benzamide
SMILESO=C(Nc1cc(-c2ccco2)nn1-c1nc2c(c(=O)[nH]1)CCC2)c1ccc(Br)cc1
InChIInChI=1S/C21H16BrN5O3/c22-13-8-6-12(7-9-13)19(28)24-18-11-16(17-5-2-10-30-17)26-27(18)21-23-15-4-1-3-14(15)20(29)25-21/h2,5-11H,1,3-4H2,(H,24,28)(H,23,25,29)
InChIKeyHULAQLVUVWWKEL-UHFFFAOYSA-N
XLogP3.72
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.30
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-tert-butyl-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]benzamide
CID 136615494
N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 136615429
N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-4-propan-2-yloxybenzamide
CID 136615500
5-(furan-2-yl)-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-1,2-oxazole-3-carboxamide
CID 136615607
N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-2-(trifluoromethyl)benzamide
CID 136615383
N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-2-(trifluoromethyl)benzamide
CID 136615535
N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-2-phenoxyacetamide
CID 136615395
5-cyclopropyl-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-1,2-oxazole-3-carboxamide
CID 136615605
N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]pentanamide
CID 136615468
3-cyclohexyl-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]propanamide
CID 136615328
N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136615461
N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-2-(2-methoxyphenoxy)acetamide
CID 136615401

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]benzamide?
The IUPAC name of 4-bromo-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]benzamide (CID 136615366) is 4-bromo-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]benzamide?
The canonical SMILES for 4-bromo-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]benzamide is O=C(Nc1cc(-c2ccco2)nn1-c1nc2c(c(=O)[nH]1)CCC2)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]benzamide?
The InChIKey is HULAQLVUVWWKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN5O3/c22-13-8-6-12(7-9-13)19(28)24-18-11-16(17-5-2-10-30-17)26-27(18)21-23-15-4-1-3-14(15)20(29)25-21/h2,5-11H,1,3-4H2,(H,24,28)(H,23,25,29).
What are the key properties of 4-bromo-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]benzamide?
4-bromo-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]benzamide has a molecular weight of 466.30 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]benzamide is sourced from PubChem (CID 136615366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).