(Z)-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide

C23H18N6O5 — CID 136615447

IUPAC(Z)-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C\c1ccc([N+](=O)[O-])cc1)Nc1cc(-c2ccco2)nn1-c1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C23H18N6O5/c30-21(11-8-14-6-9-15(10-7-14)29(32)33)25-20-13-18(19-5-2-12-34-19)27-28(20)23-24-17-4-1-3-16(17)22(31)26-23/h2,5-13H,1,3-4H2,(H,25,30)(H,24,26,31)/b11-8-
InChIKeyWDQYFZQCSBUHPY-FLIBITNWSA-N
MW458.43 g/mol
LogP3.26
Rot. Bonds6

About (Z)-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide

(Z)-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 136615447) has the molecular formula C23H18N6O5 and a molecular weight of 458.43 g/mol. Its IUPAC name is (Z)-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID136615447
Molecular FormulaC23H18N6O5
Molecular Weight458.43 g/mol
Exact Mass458.13
IUPAC Name(Z)-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C\c1ccc([N+](=O)[O-])cc1)Nc1cc(-c2ccco2)nn1-c1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C23H18N6O5/c30-21(11-8-14-6-9-15(10-7-14)29(32)33)25-20-13-18(19-5-2-12-34-19)27-28(20)23-24-17-4-1-3-16(17)22(31)26-23/h2,5-13H,1,3-4H2,(H,25,30)(H,24,26,31)/b11-8-
InChIKeyWDQYFZQCSBUHPY-FLIBITNWSA-N
XLogP3.26
TPSA148.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3,4-dimethoxyphenyl)-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]prop-2-enamide
CID 136615392
(Z)-N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 136606224
N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]pentanamide
CID 136615468
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
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]-2-phenoxyacetamide
CID 136615395
(Z)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3-phenylprop-2-enamide
CID 135955414
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-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136615461
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-(2-methoxyphenoxy)acetamide
CID 136615401
N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-4-nitrobenzamide
CID 135551873

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide (CID 136615447) is (Z)-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C\c1ccc([N+](=O)[O-])cc1)Nc1cc(-c2ccco2)nn1-c1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of (Z)-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is WDQYFZQCSBUHPY-FLIBITNWSA-N. The full InChI is InChI=1S/C23H18N6O5/c30-21(11-8-14-6-9-15(10-7-14)29(32)33)25-20-13-18(19-5-2-12-34-19)27-28(20)23-24-17-4-1-3-16(17)22(31)26-23/h2,5-13H,1,3-4H2,(H,25,30)(H,24,26,31)/b11-8-.
What are the key properties of (Z)-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide?
(Z)-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 458.43 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-(furan-2-yl)-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 136615447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).