ethyl 7-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate

C22H23ClN4O3 — CID 135609736

IUPACethyl 7-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)nn2c1NCN(Cc1cccc(OC)c1)C2
InChIInChI=1S/C22H23ClN4O3/c1-3-30-22(28)19-20(16-7-9-17(23)10-8-16)25-27-14-26(13-24-21(19)27)12-15-5-4-6-18(11-15)29-2/h4-11,24H,3,12-14H2,1-2H3
InChIKeyBRYBFKRZCSNBLE-UHFFFAOYSA-N
MW426.90 g/mol
LogP4.23
Rot. Bonds6

About ethyl 7-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate

ethyl 7-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate (PubChem CID 135609736) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is ethyl 7-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
PubChem CID135609736
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Nameethyl 7-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)nn2c1NCN(Cc1cccc(OC)c1)C2
InChIInChI=1S/C22H23ClN4O3/c1-3-30-22(28)19-20(16-7-9-17(23)10-8-16)25-27-14-26(13-24-21(19)27)12-15-5-4-6-18(11-15)29-2/h4-11,24H,3,12-14H2,1-2H3
InChIKeyBRYBFKRZCSNBLE-UHFFFAOYSA-N
XLogP4.23
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-Chloro-3-methoxyphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983725
(5R)-N-[3-(4-chloro-3-methoxyphenyl)pentan-3-yl]-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride
CID 136192912
2-(3-Methoxyphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983727
US10266513, Example 99
CID 90136375
US10266513, Example 103
CID 118445265
Ethyl 7-(4-chlorophenyl)-3-(2-phenylethyl)-1H,2H,3H,4H-pyrazolo[1,5-A][1,3,5]triazine-8-carboxylate
CID 135506178
Ethyl 7-(4-chlorophenyl)-3-cyclohexyl-1H,2H,3H,4H-pyrazolo[1,5-A][1,3,5]triazine-8-carboxylate
CID 135609758
Ethyl 7-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-1H,2H,3H,4H-pyrazolo[1,5-A][1,3,5]triazine-8-carboxylate
CID 135609737
2-(4-Fluoro-3-methoxyphenyl)-7-(2-iminocyclohex-3-en-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137150587
2-(4-Chloro-3-ethoxy-5-fluorophenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137517575
2-(3-Chloro-5-ethoxy-4-fluorophenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146654385
(5R)-N-[1-(4-Chloro-3-methoxyphenyl)-1-ethylpropyl]-2,7,7-trimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]-pyrimidine-3-carboxamide hydrochloride
CID 136188840

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The IUPAC name of ethyl 7-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate (CID 135609736) is ethyl 7-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate.
What is the SMILES notation for ethyl 7-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The canonical SMILES for ethyl 7-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)nn2c1NCN(Cc1cccc(OC)c1)C2.
What is the InChIKey of ethyl 7-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The InChIKey is BRYBFKRZCSNBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-3-30-22(28)19-20(16-7-9-17(23)10-8-16)25-27-14-26(13-24-21(19)27)12-15-5-4-6-18(11-15)29-2/h4-11,24H,3,12-14H2,1-2H3.
What are the key properties of ethyl 7-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
ethyl 7-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate has a molecular weight of 426.90 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 7-(4-chlorophenyl)-3-[(3-methoxyphenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate is sourced from PubChem (CID 135609736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).