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

C21H18ClN5O4 — CID 135955416

IUPAC2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide
SMILESCc1nc(-n2nc(-c3ccco3)cc2NC(=O)COc2ccc(Cl)cc2)[nH]c(=O)c1C
InChIInChI=1S/C21H18ClN5O4/c1-12-13(2)23-21(25-20(12)29)27-18(10-16(26-27)17-4-3-9-30-17)24-19(28)11-31-15-7-5-14(22)6-8-15/h3-10H,11H2,1-2H3,(H,24,28)(H,23,25,29)
InChIKeyIUGGFBALUGAMEU-UHFFFAOYSA-N
MW439.86 g/mol
LogP3.50
Rot. Bonds6

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

2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide (PubChem CID 135955416) has the molecular formula C21H18ClN5O4 and a molecular weight of 439.86 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide
PubChem CID135955416
Molecular FormulaC21H18ClN5O4
Molecular Weight439.86 g/mol
Exact Mass439.10
IUPAC Name2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide
SMILESCc1nc(-n2nc(-c3ccco3)cc2NC(=O)COc2ccc(Cl)cc2)[nH]c(=O)c1C
InChIInChI=1S/C21H18ClN5O4/c1-12-13(2)23-21(25-20(12)29)27-18(10-16(26-27)17-4-3-9-30-17)24-19(28)11-31-15-7-5-14(22)6-8-15/h3-10H,11H2,1-2H3,(H,24,28)(H,23,25,29)
InChIKeyIUGGFBALUGAMEU-UHFFFAOYSA-N
XLogP3.50
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide (CID 135955416) is 2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide is Cc1nc(-n2nc(-c3ccco3)cc2NC(=O)COc2ccc(Cl)cc2)[nH]c(=O)c1C.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide?
The InChIKey is IUGGFBALUGAMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O4/c1-12-13(2)23-21(25-20(12)29)27-18(10-16(26-27)17-4-3-9-30-17)24-19(28)11-31-15-7-5-14(22)6-8-15/h3-10H,11H2,1-2H3,(H,24,28)(H,23,25,29).
What are the key properties of 2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide?
2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide has a molecular weight of 439.86 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 135955416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).