ethyl 5-amino-1-[5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrazole-4-carboxylate

C22H23ClN6O2 — CID 4970032

IUPACethyl 5-amino-1-[5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C(C)(C)C)nc3c(-c4ccccc4Cl)cnn23)c1N
InChIInChI=1S/C22H23ClN6O2/c1-5-31-21(30)15-12-25-28(19(15)24)18-10-17(22(2,3)4)27-20-14(11-26-29(18)20)13-8-6-7-9-16(13)23/h6-12H,5,24H2,1-4H3
InChIKeyHGBRHWCXKLTYKJ-UHFFFAOYSA-N
MW438.92 g/mol
LogP4.29
Rot. Bonds4

About ethyl 5-amino-1-[5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrazole-4-carboxylate

ethyl 5-amino-1-[5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrazole-4-carboxylate (PubChem CID 4970032) has the molecular formula C22H23ClN6O2 and a molecular weight of 438.92 g/mol. Its IUPAC name is ethyl 5-amino-1-[5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrazole-4-carboxylate
PubChem CID4970032
Molecular FormulaC22H23ClN6O2
Molecular Weight438.92 g/mol
Exact Mass438.16
IUPAC Nameethyl 5-amino-1-[5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C(C)(C)C)nc3c(-c4ccccc4Cl)cnn23)c1N
InChIInChI=1S/C22H23ClN6O2/c1-5-31-21(30)15-12-25-28(19(15)24)18-10-17(22(2,3)4)27-20-14(11-26-29(18)20)13-8-6-7-9-16(13)23/h6-12H,5,24H2,1-4H3
InChIKeyHGBRHWCXKLTYKJ-UHFFFAOYSA-N
XLogP4.29
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate
CID 3376846
7-(4-benzylpiperazin-1-yl)-5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine
CID 4972048
ethyl 5-amino-1-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]pyrazole-4-carboxylate
CID 4870913
ethyl 5-amino-1-(4-chloro-3-fluorophenyl)pyrazole-4-carboxylate
CID 79150341
ethyl 5-amino-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 732237
ethyl 6-chloro-4-(2-chlorophenyl)pyridine-3-carboxylate
CID 87890311
5-tert-butyl-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine
CID 4894193
ethyl 5-amino-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carboxylate
CID 692270
ethyl 5-amino-1-(tetrazolo[1,5-a]quinoxalin-4-yl)pyrazole-4-carboxylate
CID 102024151
2-(5-amino-4-ethoxycarbonylpyrazol-1-yl)benzoate
CID 3376847
7-chloro-3-(2-chlorophenyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 82274740
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrazole-4-carboxylate (CID 4970032) is ethyl 5-amino-1-[5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(C(C)(C)C)nc3c(-c4ccccc4Cl)cnn23)c1N.
What is the InChIKey of ethyl 5-amino-1-[5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrazole-4-carboxylate?
The InChIKey is HGBRHWCXKLTYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2/c1-5-31-21(30)15-12-25-28(19(15)24)18-10-17(22(2,3)4)27-20-14(11-26-29(18)20)13-8-6-7-9-16(13)23/h6-12H,5,24H2,1-4H3.
What are the key properties of ethyl 5-amino-1-[5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrazole-4-carboxylate has a molecular weight of 438.92 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 4970032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).