4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]benzamide

C20H16ClN5O3 — CID 135955409

IUPAC4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]benzamide
SMILESCc1nc(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(Cl)cc2)[nH]c(=O)c1C
InChIInChI=1S/C20H16ClN5O3/c1-11-12(2)22-20(24-18(11)27)26-17(10-15(25-26)16-4-3-9-29-16)23-19(28)13-5-7-14(21)8-6-13/h3-10H,1-2H3,(H,23,28)(H,22,24,27)
InChIKeyVRUVTZRPJQHGDI-UHFFFAOYSA-N
MW409.83 g/mol
LogP3.74
Rot. Bonds4

About 4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]benzamide

4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]benzamide (PubChem CID 135955409) has the molecular formula C20H16ClN5O3 and a molecular weight of 409.83 g/mol. Its IUPAC name is 4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]benzamide
PubChem CID135955409
Molecular FormulaC20H16ClN5O3
Molecular Weight409.83 g/mol
Exact Mass409.09
IUPAC Name4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]benzamide
SMILESCc1nc(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(Cl)cc2)[nH]c(=O)c1C
InChIInChI=1S/C20H16ClN5O3/c1-11-12(2)22-20(24-18(11)27)26-17(10-15(25-26)16-4-3-9-29-16)23-19(28)13-5-7-14(21)8-6-13/h3-10H,1-2H3,(H,23,28)(H,22,24,27)
InChIKeyVRUVTZRPJQHGDI-UHFFFAOYSA-N
XLogP3.74
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]benzamide (CID 135955409) is 4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]benzamide is Cc1nc(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(Cl)cc2)[nH]c(=O)c1C.
What is the InChIKey of 4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]benzamide?
The InChIKey is VRUVTZRPJQHGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O3/c1-11-12(2)22-20(24-18(11)27)26-17(10-15(25-26)16-4-3-9-29-16)23-19(28)13-5-7-14(21)8-6-13/h3-10H,1-2H3,(H,23,28)(H,22,24,27).
What are the key properties of 4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]benzamide?
4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]benzamide has a molecular weight of 409.83 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]benzamide is sourced from PubChem (CID 135955409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).