2-chloro-3-methyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C16H16ClN3O4 — CID 90321307

IUPAC2-chloro-3-methyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cc(-c2cc(=O)n3[nH]c(Cl)c(C)c3n2)cc(OC)c1OC
InChIInChI=1S/C16H16ClN3O4/c1-8-15(17)19-20-13(21)7-10(18-16(8)20)9-5-11(22-2)14(24-4)12(6-9)23-3/h5-7,19H,1-4H3
InChIKeyUWVVYRPVIOWTNP-UHFFFAOYSA-N
MW349.77 g/mol
LogP2.68
Rot. Bonds4

About 2-chloro-3-methyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-chloro-3-methyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 90321307) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is 2-chloro-3-methyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-chloro-3-methyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID90321307
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name2-chloro-3-methyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cc(-c2cc(=O)n3[nH]c(Cl)c(C)c3n2)cc(OC)c1OC
InChIInChI=1S/C16H16ClN3O4/c1-8-15(17)19-20-13(21)7-10(18-16(8)20)9-5-11(22-2)14(24-4)12(6-9)23-3/h5-7,19H,1-4H3
InChIKeyUWVVYRPVIOWTNP-UHFFFAOYSA-N
XLogP2.68
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-chloro-3-methyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 90321307) is 2-chloro-3-methyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-chloro-3-methyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-chloro-3-methyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1cc(-c2cc(=O)n3[nH]c(Cl)c(C)c3n2)cc(OC)c1OC.
What is the InChIKey of 2-chloro-3-methyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is UWVVYRPVIOWTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c1-8-15(17)19-20-13(21)7-10(18-16(8)20)9-5-11(22-2)14(24-4)12(6-9)23-3/h5-7,19H,1-4H3.
What are the key properties of 2-chloro-3-methyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-chloro-3-methyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 349.77 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 90321307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).