(4-benzhydrylpiperazin-1-yl)-[2-(4-chlorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone

C32H30ClN5O2 — CID 5010610

IUPAC(4-benzhydrylpiperazin-1-yl)-[2-(4-chlorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone
SMILESCOCc1c(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cnc2cc(-c3ccc(Cl)cc3)nn12
InChIInChI=1S/C32H30ClN5O2/c1-40-22-29-27(21-34-30-20-28(35-38(29)30)23-12-14-26(33)15-13-23)32(39)37-18-16-36(17-19-37)31(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,20-21,31H,16-19,22H2,1H3
InChIKeyZFQLUYJBZFHTAQ-UHFFFAOYSA-N
MW552.08 g/mol
LogP5.74
Rot. Bonds7

About (4-benzhydrylpiperazin-1-yl)-[2-(4-chlorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[2-(4-chlorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone (PubChem CID 5010610) has the molecular formula C32H30ClN5O2 and a molecular weight of 552.08 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[2-(4-chlorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[2-(4-chlorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone
PubChem CID5010610
Molecular FormulaC32H30ClN5O2
Molecular Weight552.08 g/mol
Exact Mass551.21
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[2-(4-chlorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone
SMILESCOCc1c(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cnc2cc(-c3ccc(Cl)cc3)nn12
InChIInChI=1S/C32H30ClN5O2/c1-40-22-29-27(21-34-30-20-28(35-38(29)30)23-12-14-26(33)15-13-23)32(39)37-18-16-36(17-19-37)31(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,20-21,31H,16-19,22H2,1H3
InChIKeyZFQLUYJBZFHTAQ-UHFFFAOYSA-N
XLogP5.74
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.08
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2-chlorophenyl)piperazin-1-yl]-[7-(methoxymethyl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 3403374
[7-(methoxymethyl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperidin-1-yl)methanone
CID 4001881
(4-benzylpiperidin-1-yl)-[7-(methoxymethyl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 3947805
[2-(4-chlorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperidin-1-yl)methanone
CID 42752729
3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)pyrimidin-4-one
CID 30935960
(4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone
CID 71824930
(4-benzhydrylpiperazin-1-yl)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanone
CID 4603079
1-[4-(7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperazin-1-yl]ethanone
CID 3983688
(4-benzhydrylpiperazin-1-yl)-(2,4-dichlorophenyl)methanone
CID 1083374
[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 46100556
7-(methoxymethyl)-2-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 3903244
(4-benzhydrylpiperazin-1-yl)-[2-methoxy-6-(4-methoxyphenyl)-3-pyridinyl]methanone
CID 25097957

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[2-(4-chlorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[2-(4-chlorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone (CID 5010610) is (4-benzhydrylpiperazin-1-yl)-[2-(4-chlorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[2-(4-chlorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[2-(4-chlorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone is COCc1c(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cnc2cc(-c3ccc(Cl)cc3)nn12.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[2-(4-chlorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The InChIKey is ZFQLUYJBZFHTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN5O2/c1-40-22-29-27(21-34-30-20-28(35-38(29)30)23-12-14-26(33)15-13-23)32(39)37-18-16-36(17-19-37)31(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,20-21,31H,16-19,22H2,1H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[2-(4-chlorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[2-(4-chlorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone has a molecular weight of 552.08 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[2-(4-chlorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone is sourced from PubChem (CID 5010610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).