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;tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(5-(3,5-dimethylanilino)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid) — IUPAC name, SMILES, InChIKey & properties

Name: 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;tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(5-(3,5-dimethylanilino)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid) — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 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;tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(5-(3,5-dimethylanilino)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid)

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;tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(5-(3,5-dimethylanilino)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid) (PubChem CID 159755398) has the molecular formula C99H120ClN25O17 and a molecular weight of 1967.66 g/mol. Its IUPAC name is 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;tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(5-(3,5-dimethylanilino)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid).

Molecular Properties

Compound Name	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;tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(5-(3,5-dimethylanilino)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid)
PubChem CID	159755398
Molecular Formula	C99H120ClN25O17
Molecular Weight	1967.66 g/mol
Exact Mass	1965.90
IUPAC Name	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;tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(5-(3,5-dimethylanilino)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid)
SMILES	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.Cc1cc(C)cc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)O)c3n2)c1.Cc1cc(C)cc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)O)c3n2)c1.Cc1cc(C)cc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(N)=O)c3n2)c1
InChI	InChI=1S/C22H27N5O3.C21H26N6O3.2C21H25N5O4.C14H17ClN4O3/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;1-12-7-13(2)9-14(8-12)24-16-10-17(26(6)20(29)30-21(3,4)5)27-19(25-16)15(11-23-27)18(22)28;21-12-7-13(2)9-14(8-12)23-16-10-17(25(6)20(29)30-21(3,4)5)26-18(24-16)15(11-22-26)19(27)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/h8-12H,1-7H3,(H,24,25);7-11H,1-6H3,(H2,22,28)(H,24,25);27-11H,1-6H3,(H,23,24)(H,27,28);6-7H,1-5H3
InChIKey	NEERDUKOUHBRDG-UHFFFAOYSA-N
XLogP	19.50
TPSA	498.60 Å²
H-Bond Donors	7
H-Bond Acceptors	34
Rotatable Bonds	18
Heavy Atoms	142
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1967.66
LogP ≤ 5	19.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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;tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(5-(3,5-dimethylanilino)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(5-(3,5-dimethylanilino)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid)?

The IUPAC name of 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;tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(5-(3,5-dimethylanilino)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid) (CID 159755398) is 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;tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(5-(3,5-dimethylanilino)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid).

What is the SMILES notation for 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;tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(5-(3,5-dimethylanilino)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid)?

The canonical SMILES for 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;tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(5-(3,5-dimethylanilino)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid) is 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.Cc1cc(C)cc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)O)c3n2)c1.Cc1cc(C)cc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)O)c3n2)c1.Cc1cc(C)cc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(N)=O)c3n2)c1.

What is the InChIKey of 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;tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(5-(3,5-dimethylanilino)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid)?

The InChIKey is NEERDUKOUHBRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3.C21H26N6O3.2C21H25N5O4.C14H17ClN4O3/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;1-12-7-13(2)9-14(8-12)24-16-10-17(26(6)20(29)30-21(3,4)5)27-19(25-16)15(11-23-27)18(22)28;2*1-12-7-13(2)9-14(8-12)23-16-10-17(25(6)20(29)30-21(3,4)5)26-18(24-16)15(11-22-26)19(27)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/h8-12H,1-7H3,(H,24,25);7-11H,1-6H3,(H2,22,28)(H,24,25);2*7-11H,1-6H3,(H,23,24)(H,27,28);6-7H,1-5H3.

What are the key properties of 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;tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(5-(3,5-dimethylanilino)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid)?

Where does this data come from?

All data for 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;tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(5-(3,5-dimethylanilino)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid) is sourced from PubChem (CID 159755398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).