ethyl 2-(benzylamino)-4-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate

C21H18ClN5O2 — CID 155815422

IUPACethyl 2-(benzylamino)-4-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3ccc(Cl)cc3)nc(NCc3ccccc3)nc12
InChIInChI=1S/C21H18ClN5O2/c1-2-29-20(28)17-13-24-27-18(15-8-10-16(22)11-9-15)25-21(26-19(17)27)23-12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H,23,26)
InChIKeyDWJBOQXBZKRPLV-UHFFFAOYSA-N
MW407.86 g/mol
LogP4.23
Rot. Bonds6

About ethyl 2-(benzylamino)-4-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate

ethyl 2-(benzylamino)-4-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate (PubChem CID 155815422) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is ethyl 2-(benzylamino)-4-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzylamino)-4-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
PubChem CID155815422
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Nameethyl 2-(benzylamino)-4-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3ccc(Cl)cc3)nc(NCc3ccccc3)nc12
InChIInChI=1S/C21H18ClN5O2/c1-2-29-20(28)17-13-24-27-18(15-8-10-16(22)11-9-15)25-21(26-19(17)27)23-12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H,23,26)
InChIKeyDWJBOQXBZKRPLV-UHFFFAOYSA-N
XLogP4.23
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 7-amino-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 649053
Ethyl 5-amino-1-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyrazole-4-carboxylate
CID 1988334
Ethyl 7-(3-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)phenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969397
Ethyl 3-(4-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 754762
Ethyl 7-amino-2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 879123
7-Amino-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 1481758
ethyl 4-(4-chlorophenethylamino)-1-(2-chloro-2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 11525912
isopropyl 4-(4-chlorophenethylamino)-1-(2-chloro-2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 11691773
US10023575, Example 5
CID 126763765
Ethyl 7-amino-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2201268
Ethyl 5-amino-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 162654468
Ethyl 7-(3-(3-(3-chlorophenyl)ureido)phenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969041

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylamino)-4-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The IUPAC name of ethyl 2-(benzylamino)-4-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate (CID 155815422) is ethyl 2-(benzylamino)-4-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate.
What is the SMILES notation for ethyl 2-(benzylamino)-4-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The canonical SMILES for ethyl 2-(benzylamino)-4-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate is CCOC(=O)c1cnn2c(-c3ccc(Cl)cc3)nc(NCc3ccccc3)nc12.
What is the InChIKey of ethyl 2-(benzylamino)-4-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The InChIKey is DWJBOQXBZKRPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-2-29-20(28)17-13-24-27-18(15-8-10-16(22)11-9-15)25-21(26-19(17)27)23-12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H,23,26).
What are the key properties of ethyl 2-(benzylamino)-4-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
ethyl 2-(benzylamino)-4-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate has a molecular weight of 407.86 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylamino)-4-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate is sourced from PubChem (CID 155815422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).