3-acetyl-7-hydroxy-4H-pyrazolo[1,5-a]pyrimidin-5-one;tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl N-[3-acetyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(1-[5-chloro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-(5,7-dichloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;ethyl 5-amino-1H-pyrazole-4-carboxylate;pentane-2,4-dione — IUPAC name, SMILES, InChIKey & properties

Name: 3-acetyl-7-hydroxy-4H-pyrazolo[1,5-a]pyrimidin-5-one;tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl N-[3-acetyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(1-[5-chloro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-(5,7-dichloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;ethyl 5-amino-1H-pyrazole-4-carboxylate;pentane-2,4-dione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-acetyl-7-hydroxy-4H-pyrazolo[1,5-a]pyrimidin-5-one;tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl N-[3-acetyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(1-[5-chloro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-(5,7-dichloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;ethyl 5-amino-1H-pyrazole-4-carboxylate;pentane-2,4-dione

3-acetyl-7-hydroxy-4H-pyrazolo[1,5-a]pyrimidin-5-one;tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl N-[3-acetyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(1-[5-chloro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-(5,7-dichloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;ethyl 5-amino-1H-pyrazole-4-carboxylate;pentane-2,4-dione (PubChem CID 158476141) has the molecular formula C81H91Cl5N26O16 and a molecular weight of 1862.05 g/mol. Its IUPAC name is 3-acetyl-7-hydroxy-4H-pyrazolo[1,5-a]pyrimidin-5-one;tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl N-[3-acetyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(1-[5-chloro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-(5,7-dichloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;ethyl 5-amino-1H-pyrazole-4-carboxylate;pentane-2,4-dione.

Molecular Properties

Compound Name	3-acetyl-7-hydroxy-4H-pyrazolo[1,5-a]pyrimidin-5-one;tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl N-[3-acetyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(1-[5-chloro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-(5,7-dichloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;ethyl 5-amino-1H-pyrazole-4-carboxylate;pentane-2,4-dione
PubChem CID	158476141
Molecular Formula	C81H91Cl5N26O16
Molecular Weight	1862.05 g/mol
Exact Mass	1858.55
IUPAC Name	3-acetyl-7-hydroxy-4H-pyrazolo[1,5-a]pyrimidin-5-one;tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl N-[3-acetyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(1-[5-chloro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-(5,7-dichloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;ethyl 5-amino-1H-pyrazole-4-carboxylate;pentane-2,4-dione
SMILES	CC(=O)CC(C)=O.CC(=O)c1cnn2c(Cl)cc(Cl)nc12.CC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12.CC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cc(C)cc(C)c3)nc12.CC(=O)c1cnn2c(O)cc(=O)[nH]c12.CCOC(=O)c1cn[nH]c1N.CNc1cc(Cl)nc2c(C(C)=O)cnn12.CNc1cc(Cl)nc2c(C(C)=O)cnn12
InChI	InChI=1S/C22H27N5O3.C14H17ClN4O3.2C9H9ClN4O.C8H5Cl2N3O.C8H7N3O3.C6H9N3O2.C5H8O2/c1-13-8-14(2)10-16(9-13)24-18-11-19(26(7)21(29)30-22(4,5)6)27-20(25-18)17(12-23-27)15(3)28;1-8(20)9-7-16-19-11(6-10(15)17-12(9)19)18(5)13(21)22-14(2,3)4;21-5(15)6-4-12-14-8(11-2)3-7(10)13-9(6)14;1-4(14)5-3-11-13-7(10)2-6(9)12-8(5)13;1-4(12)5-3-9-11-7(14)2-6(13)10-8(5)11;1-2-11-6(10)4-3-8-9-5(4)7;1-4(6)3-5(2)7/h8-12H,1-7H3,(H,24,25);6-7H,1-5H3;23-4,11H,1-2H3;2-3H,1H3;2-3,14H,1H3,(H,10,13);3H,2H2,1H3,(H3,7,8,9);3H2,1-2H3
InChIKey	HGYNQJAIQIWQFU-UHFFFAOYSA-N
XLogP	13.77
TPSA	534.07 Å²
H-Bond Donors	7
H-Bond Acceptors	38
Rotatable Bonds	16
Heavy Atoms	128
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1862.05
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-acetyl-7-hydroxy-4H-pyrazolo[1,5-a]pyrimidin-5-one;tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl N-[3-acetyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(1-[5-chloro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-(5,7-dichloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;ethyl 5-amino-1H-pyrazole-4-carboxylate;pentane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-hydroxy-4H-pyrazolo[1,5-a]pyrimidin-5-one;tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl N-[3-acetyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(1-[5-chloro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-(5,7-dichloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;ethyl 5-amino-1H-pyrazole-4-carboxylate;pentane-2,4-dione?

The IUPAC name of 3-acetyl-7-hydroxy-4H-pyrazolo[1,5-a]pyrimidin-5-one;tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl N-[3-acetyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(1-[5-chloro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-(5,7-dichloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;ethyl 5-amino-1H-pyrazole-4-carboxylate;pentane-2,4-dione (CID 158476141) is 3-acetyl-7-hydroxy-4H-pyrazolo[1,5-a]pyrimidin-5-one;tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl N-[3-acetyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(1-[5-chloro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-(5,7-dichloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;ethyl 5-amino-1H-pyrazole-4-carboxylate;pentane-2,4-dione.

What is the SMILES notation for 3-acetyl-7-hydroxy-4H-pyrazolo[1,5-a]pyrimidin-5-one;tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl N-[3-acetyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(1-[5-chloro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-(5,7-dichloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;ethyl 5-amino-1H-pyrazole-4-carboxylate;pentane-2,4-dione?

The canonical SMILES for 3-acetyl-7-hydroxy-4H-pyrazolo[1,5-a]pyrimidin-5-one;tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl N-[3-acetyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(1-[5-chloro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-(5,7-dichloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;ethyl 5-amino-1H-pyrazole-4-carboxylate;pentane-2,4-dione is CC(=O)CC(C)=O.CC(=O)c1cnn2c(Cl)cc(Cl)nc12.CC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12.CC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cc(C)cc(C)c3)nc12.CC(=O)c1cnn2c(O)cc(=O)[nH]c12.CCOC(=O)c1cn[nH]c1N.CNc1cc(Cl)nc2c(C(C)=O)cnn12.CNc1cc(Cl)nc2c(C(C)=O)cnn12.

What is the InChIKey of 3-acetyl-7-hydroxy-4H-pyrazolo[1,5-a]pyrimidin-5-one;tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl N-[3-acetyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(1-[5-chloro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-(5,7-dichloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;ethyl 5-amino-1H-pyrazole-4-carboxylate;pentane-2,4-dione?

The InChIKey is HGYNQJAIQIWQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3.C14H17ClN4O3.2C9H9ClN4O.C8H5Cl2N3O.C8H7N3O3.C6H9N3O2.C5H8O2/c1-13-8-14(2)10-16(9-13)24-18-11-19(26(7)21(29)30-22(4,5)6)27-20(25-18)17(12-23-27)15(3)28;1-8(20)9-7-16-19-11(6-10(15)17-12(9)19)18(5)13(21)22-14(2,3)4;2*1-5(15)6-4-12-14-8(11-2)3-7(10)13-9(6)14;1-4(14)5-3-11-13-7(10)2-6(9)12-8(5)13;1-4(12)5-3-9-11-7(14)2-6(13)10-8(5)11;1-2-11-6(10)4-3-8-9-5(4)7;1-4(6)3-5(2)7/h8-12H,1-7H3,(H,24,25);6-7H,1-5H3;2*3-4,11H,1-2H3;2-3H,1H3;2-3,14H,1H3,(H,10,13);3H,2H2,1H3,(H3,7,8,9);3H2,1-2H3.

What are the key properties of 3-acetyl-7-hydroxy-4H-pyrazolo[1,5-a]pyrimidin-5-one;tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl N-[3-acetyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(1-[5-chloro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-(5,7-dichloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;ethyl 5-amino-1H-pyrazole-4-carboxylate;pentane-2,4-dione?

Where does this data come from?

All data for 3-acetyl-7-hydroxy-4H-pyrazolo[1,5-a]pyrimidin-5-one;tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl N-[3-acetyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(1-[5-chloro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-(5,7-dichloropyrazolo[1,5-a]pyrimidin-3-yl)ethanone;ethyl 5-amino-1H-pyrazole-4-carboxylate;pentane-2,4-dione is sourced from PubChem (CID 158476141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).