3-(4-chlorophenyl)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C20H20ClN5O — CID 46973499

IUPAC3-(4-chlorophenyl)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1n[nH]c(C)c1CCc1cc(=O)n2[nH]c(C)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C20H20ClN5O/c1-11-17(12(2)24-23-11)9-8-16-10-18(27)26-20(22-16)19(13(3)25-26)14-4-6-15(21)7-5-14/h4-7,10,25H,8-9H2,1-3H3,(H,23,24)
InChIKeyVIPVDPQDEKJQGJ-UHFFFAOYSA-N
MW381.87 g/mol
LogP3.78
Rot. Bonds4

About 3-(4-chlorophenyl)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(4-chlorophenyl)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 46973499) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID46973499
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC Name3-(4-chlorophenyl)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1n[nH]c(C)c1CCc1cc(=O)n2[nH]c(C)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C20H20ClN5O/c1-11-17(12(2)24-23-11)9-8-16-10-18(27)26-20(22-16)19(13(3)25-26)14-4-6-15(21)7-5-14/h4-7,10,25H,8-9H2,1-3H3,(H,23,24)
InChIKeyVIPVDPQDEKJQGJ-UHFFFAOYSA-N
XLogP3.78
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(4-chlorophenyl)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 46973499) is 3-(4-chlorophenyl)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1n[nH]c(C)c1CCc1cc(=O)n2[nH]c(C)c(-c3ccc(Cl)cc3)c2n1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is VIPVDPQDEKJQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O/c1-11-17(12(2)24-23-11)9-8-16-10-18(27)26-20(22-16)19(13(3)25-26)14-4-6-15(21)7-5-14/h4-7,10,25H,8-9H2,1-3H3,(H,23,24).
What are the key properties of 3-(4-chlorophenyl)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(4-chlorophenyl)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 381.87 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 46973499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).