1-[3-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-2-methylidenepentan-1-one

C21H23N3O2 — CID 123857226

IUPAC1-[3-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-2-methylidenepentan-1-one
SMILESC=C(C(=O)c1ccn2ncc(-c3cccc(OCC)c3)c2n1)C(C)CC
InChIInChI=1S/C21H23N3O2/c1-5-14(3)15(4)20(25)19-10-11-24-21(23-19)18(13-22-24)16-8-7-9-17(12-16)26-6-2/h7-14H,4-6H2,1-3H3
InChIKeyNNGXSLDCTJRSSI-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.58
Rot. Bonds7

About 1-[3-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-2-methylidenepentan-1-one

1-[3-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-2-methylidenepentan-1-one (PubChem CID 123857226) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[3-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-2-methylidenepentan-1-one.

Molecular Properties

Compound Name1-[3-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-2-methylidenepentan-1-one
PubChem CID123857226
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name1-[3-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-2-methylidenepentan-1-one
SMILESC=C(C(=O)c1ccn2ncc(-c3cccc(OCC)c3)c2n1)C(C)CC
InChIInChI=1S/C21H23N3O2/c1-5-14(3)15(4)20(25)19-10-11-24-21(23-19)18(13-22-24)16-8-7-9-17(12-16)26-6-2/h7-14H,4-6H2,1-3H3
InChIKeyNNGXSLDCTJRSSI-UHFFFAOYSA-N
XLogP4.58
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628888
ethyl 3-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]benzoate
CID 142822830
ethyl 3-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 58628687
(2S)-2-[3-[5-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]propanoic acid
CID 90451156
3-(3-chlorophenyl)-N-[2-[2-(diethylamino)ethyl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628665
N-(2-pyridin-2-ylethyl)-3-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
CID 172851572
2-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 82271897
4-amino-2-(3-ethoxyphenyl)-N-propan-2-ylpyrimidine-5-carboxamide
CID 83567312
2-(3-ethoxyphenyl)-1H-imidazole-5-carboxylic acid
CID 62252661
N-(benzenesulfonyl)-3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628533
4-[4-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]morpholine
CID 172819597
3-(3-ethoxyphenyl)-2-methylbenzoic acid
CID 53226301

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-2-methylidenepentan-1-one?
The IUPAC name of 1-[3-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-2-methylidenepentan-1-one (CID 123857226) is 1-[3-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-2-methylidenepentan-1-one.
What is the SMILES notation for 1-[3-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-2-methylidenepentan-1-one?
The canonical SMILES for 1-[3-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-2-methylidenepentan-1-one is C=C(C(=O)c1ccn2ncc(-c3cccc(OCC)c3)c2n1)C(C)CC.
What is the InChIKey of 1-[3-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-2-methylidenepentan-1-one?
The InChIKey is NNGXSLDCTJRSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-5-14(3)15(4)20(25)19-10-11-24-21(23-19)18(13-22-24)16-8-7-9-17(12-16)26-6-2/h7-14H,4-6H2,1-3H3.
What are the key properties of 1-[3-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-2-methylidenepentan-1-one?
1-[3-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-2-methylidenepentan-1-one has a molecular weight of 349.43 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-2-methylidenepentan-1-one is sourced from PubChem (CID 123857226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).