2-(1-benzylpyrrolidin-3-yl)oxy-7-(2-chlorophenyl)-8-(4-chlorophenyl)-4-methylpyrazolo[1,5-a][1,3,5]triazine

C29H25Cl2N5O — CID 10098502

IUPAC2-(1-benzylpyrrolidin-3-yl)oxy-7-(2-chlorophenyl)-8-(4-chlorophenyl)-4-methylpyrazolo[1,5-a][1,3,5]triazine
SMILESCc1nc(OC2CCN(Cc3ccccc3)C2)nc2c(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nn12
InChIInChI=1S/C29H25Cl2N5O/c1-19-32-29(37-23-15-16-35(18-23)17-20-7-3-2-4-8-20)33-28-26(21-11-13-22(30)14-12-21)27(34-36(19)28)24-9-5-6-10-25(24)31/h2-14,23H,15-18H2,1H3
InChIKeyBHICRGVCSHCBMF-UHFFFAOYSA-N
MW530.46 g/mol
LogP6.73
Rot. Bonds6

About 2-(1-benzylpyrrolidin-3-yl)oxy-7-(2-chlorophenyl)-8-(4-chlorophenyl)-4-methylpyrazolo[1,5-a][1,3,5]triazine

2-(1-benzylpyrrolidin-3-yl)oxy-7-(2-chlorophenyl)-8-(4-chlorophenyl)-4-methylpyrazolo[1,5-a][1,3,5]triazine (PubChem CID 10098502) has the molecular formula C29H25Cl2N5O and a molecular weight of 530.46 g/mol. Its IUPAC name is 2-(1-benzylpyrrolidin-3-yl)oxy-7-(2-chlorophenyl)-8-(4-chlorophenyl)-4-methylpyrazolo[1,5-a][1,3,5]triazine.

Molecular Properties

Compound Name2-(1-benzylpyrrolidin-3-yl)oxy-7-(2-chlorophenyl)-8-(4-chlorophenyl)-4-methylpyrazolo[1,5-a][1,3,5]triazine
PubChem CID10098502
Molecular FormulaC29H25Cl2N5O
Molecular Weight530.46 g/mol
Exact Mass529.14
IUPAC Name2-(1-benzylpyrrolidin-3-yl)oxy-7-(2-chlorophenyl)-8-(4-chlorophenyl)-4-methylpyrazolo[1,5-a][1,3,5]triazine
SMILESCc1nc(OC2CCN(Cc3ccccc3)C2)nc2c(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nn12
InChIInChI=1S/C29H25Cl2N5O/c1-19-32-29(37-23-15-16-35(18-23)17-20-7-3-2-4-8-20)33-28-26(21-11-13-22(30)14-12-21)27(34-36(19)28)24-9-5-6-10-25(24)31/h2-14,23H,15-18H2,1H3
InChIKeyBHICRGVCSHCBMF-UHFFFAOYSA-N
XLogP6.73
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.46
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine
CID 21083721
1-[5-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxamide
CID 169148065
(3R)-1-benzyl-3-methoxypyrrolidine
CID 157327886
2-(1-benzylpyrrolidin-3-yl)oxy-6-fluoropyridine
CID 62916852
2-(1-benzylpyrrolidin-3-yl)oxy-5-bromopyridine
CID 62918212
2-(1-benzylpyrrolidin-3-yl)oxy-6-chloropyridin-3-amine
CID 115474532
1-[(4-chlorophenyl)methyl]-4-(4-phenylphenoxy)piperidine
CID 174434003
7-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
CID 3785760
3-[[7-[(3R)-3-(2-amino-2-oxoethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide
CID 169147952
2-(1-benzylpyrrolidin-3-yl)oxypyridin-3-amine
CID 62911300
O-(1-benzylpyrrolidin-3-yl)hydroxylamine;hydrochloride
CID 142714057
[1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[(1,1-dioxothian-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
CID 170129091

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpyrrolidin-3-yl)oxy-7-(2-chlorophenyl)-8-(4-chlorophenyl)-4-methylpyrazolo[1,5-a][1,3,5]triazine?
The IUPAC name of 2-(1-benzylpyrrolidin-3-yl)oxy-7-(2-chlorophenyl)-8-(4-chlorophenyl)-4-methylpyrazolo[1,5-a][1,3,5]triazine (CID 10098502) is 2-(1-benzylpyrrolidin-3-yl)oxy-7-(2-chlorophenyl)-8-(4-chlorophenyl)-4-methylpyrazolo[1,5-a][1,3,5]triazine.
What is the SMILES notation for 2-(1-benzylpyrrolidin-3-yl)oxy-7-(2-chlorophenyl)-8-(4-chlorophenyl)-4-methylpyrazolo[1,5-a][1,3,5]triazine?
The canonical SMILES for 2-(1-benzylpyrrolidin-3-yl)oxy-7-(2-chlorophenyl)-8-(4-chlorophenyl)-4-methylpyrazolo[1,5-a][1,3,5]triazine is Cc1nc(OC2CCN(Cc3ccccc3)C2)nc2c(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nn12.
What is the InChIKey of 2-(1-benzylpyrrolidin-3-yl)oxy-7-(2-chlorophenyl)-8-(4-chlorophenyl)-4-methylpyrazolo[1,5-a][1,3,5]triazine?
The InChIKey is BHICRGVCSHCBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N5O/c1-19-32-29(37-23-15-16-35(18-23)17-20-7-3-2-4-8-20)33-28-26(21-11-13-22(30)14-12-21)27(34-36(19)28)24-9-5-6-10-25(24)31/h2-14,23H,15-18H2,1H3.
What are the key properties of 2-(1-benzylpyrrolidin-3-yl)oxy-7-(2-chlorophenyl)-8-(4-chlorophenyl)-4-methylpyrazolo[1,5-a][1,3,5]triazine?
2-(1-benzylpyrrolidin-3-yl)oxy-7-(2-chlorophenyl)-8-(4-chlorophenyl)-4-methylpyrazolo[1,5-a][1,3,5]triazine has a molecular weight of 530.46 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpyrrolidin-3-yl)oxy-7-(2-chlorophenyl)-8-(4-chlorophenyl)-4-methylpyrazolo[1,5-a][1,3,5]triazine is sourced from PubChem (CID 10098502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).