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

C21H23N5O — CID 138517617

IUPAC5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-2-(2-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccccc1-c1[nH]n2c(=O)cc(CCc3c(C)n[nH]c3C)nc2c1C
InChIInChI=1S/C21H23N5O/c1-12-7-5-6-8-17(12)20-13(2)21-22-16(11-19(27)26(21)25-20)9-10-18-14(3)23-24-15(18)4/h5-8,11,25H,9-10H2,1-4H3,(H,23,24)
InChIKeyLJKHXEFPIVCCTF-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.43
Rot. Bonds4

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

5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-2-(2-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 138517617) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-2-(2-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-2-(2-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID138517617
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-2-(2-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccccc1-c1[nH]n2c(=O)cc(CCc3c(C)n[nH]c3C)nc2c1C
InChIInChI=1S/C21H23N5O/c1-12-7-5-6-8-17(12)20-13(2)21-22-16(11-19(27)26(21)25-20)9-10-18-14(3)23-24-15(18)4/h5-8,11,25H,9-10H2,1-4H3,(H,23,24)
InChIKeyLJKHXEFPIVCCTF-UHFFFAOYSA-N
XLogP3.43
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-2-(2-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-2-(2-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 138517617) is 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-2-(2-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-2-(2-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-2-(2-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1ccccc1-c1[nH]n2c(=O)cc(CCc3c(C)n[nH]c3C)nc2c1C.
What is the InChIKey of 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-2-(2-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is LJKHXEFPIVCCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-12-7-5-6-8-17(12)20-13(2)21-22-16(11-19(27)26(21)25-20)9-10-18-14(3)23-24-15(18)4/h5-8,11,25H,9-10H2,1-4H3,(H,23,24).
What are the key properties of 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-2-(2-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-2-(2-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 361.45 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-2-(2-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 138517617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).