1-[7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]prop-2-yn-1-one;ethane;molecular hydrogen

C19H21N3O — CID 163264979

IUPAC1-[7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]prop-2-yn-1-one;ethane;molecular hydrogen
SMILESC#CC(=O)c1cc2nccc(-c3ccc(C)c(C)c3)n2n1.CC.[H][H]
InChIInChI=1S/C17H13N3O.C2H6.H2/c1-4-16(21)14-10-17-18-8-7-15(20(17)19-14)13-6-5-11(2)12(3)9-13;1-2;/h1,5-10H,2-3H3;1-2H3;1H
InChIKeyYTKMNHVCAKZGCH-UHFFFAOYSA-N
MW307.40 g/mol
LogP4.10
Rot. Bonds2

About 1-[7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]prop-2-yn-1-one;ethane;molecular hydrogen

1-[7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]prop-2-yn-1-one;ethane;molecular hydrogen (PubChem CID 163264979) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 1-[7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]prop-2-yn-1-one;ethane;molecular hydrogen.

Molecular Properties

Compound Name1-[7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]prop-2-yn-1-one;ethane;molecular hydrogen
PubChem CID163264979
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name1-[7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]prop-2-yn-1-one;ethane;molecular hydrogen
SMILESC#CC(=O)c1cc2nccc(-c3ccc(C)c(C)c3)n2n1.CC.[H][H]
InChIInChI=1S/C17H13N3O.C2H6.H2/c1-4-16(21)14-10-17-18-8-7-15(20(17)19-14)13-6-5-11(2)12(3)9-13;1-2;/h1,5-10H,2-3H3;1-2H3;1H
InChIKeyYTKMNHVCAKZGCH-UHFFFAOYSA-N
XLogP4.10
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-methyl-1-[7-(4-methyl-3-sulfanylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one
CID 163264389
7-(3,4-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 103200368
1-[7-(4-methoxy-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one
CID 163264409
1-[7-(3-methoxy-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;pentan-3-one;propane;1,4-xylene
CID 163264873
N-(5-chloro-2-methylphenyl)-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 50751519
1-[7-(3-methoxy-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;1-methyl-4-propoxybenzene
CID 163265029
1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one
CID 163264234
7-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 103200521
4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 167400752
ethyl 7-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 103200618
ethyl 4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazine-1-carboxylate
CID 167400984
N-(3-chloro-4-methoxyphenyl)-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 50751543

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]prop-2-yn-1-one;ethane;molecular hydrogen?
The IUPAC name of 1-[7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]prop-2-yn-1-one;ethane;molecular hydrogen (CID 163264979) is 1-[7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]prop-2-yn-1-one;ethane;molecular hydrogen.
What is the SMILES notation for 1-[7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]prop-2-yn-1-one;ethane;molecular hydrogen?
The canonical SMILES for 1-[7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]prop-2-yn-1-one;ethane;molecular hydrogen is C#CC(=O)c1cc2nccc(-c3ccc(C)c(C)c3)n2n1.CC.[H][H].
What is the InChIKey of 1-[7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]prop-2-yn-1-one;ethane;molecular hydrogen?
The InChIKey is YTKMNHVCAKZGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O.C2H6.H2/c1-4-16(21)14-10-17-18-8-7-15(20(17)19-14)13-6-5-11(2)12(3)9-13;1-2;/h1,5-10H,2-3H3;1-2H3;1H.
What are the key properties of 1-[7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]prop-2-yn-1-one;ethane;molecular hydrogen?
1-[7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]prop-2-yn-1-one;ethane;molecular hydrogen has a molecular weight of 307.40 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]prop-2-yn-1-one;ethane;molecular hydrogen is sourced from PubChem (CID 163264979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).