[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]methanone

C32H29N5O4 — CID 42877320

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]methanone
SMILESCOc1ccccc1-c1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2cc(-c3ccccc3)nn12
InChIInChI=1S/C32H29N5O4/c1-39-28-10-6-5-9-24(28)27-18-26(33-31-19-25(34-37(27)31)23-7-3-2-4-8-23)32(38)36-15-13-35(14-16-36)20-22-11-12-29-30(17-22)41-21-40-29/h2-12,17-19H,13-16,20-21H2,1H3
InChIKeyYUZUGFFOYZBUOV-UHFFFAOYSA-N
MW547.62 g/mol
LogP4.76
Rot. Bonds6

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]methanone (PubChem CID 42877320) has the molecular formula C32H29N5O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]methanone
PubChem CID42877320
Molecular FormulaC32H29N5O4
Molecular Weight547.62 g/mol
Exact Mass547.22
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]methanone
SMILESCOc1ccccc1-c1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2cc(-c3ccccc3)nn12
InChIInChI=1S/C32H29N5O4/c1-39-28-10-6-5-9-24(28)27-18-26(33-31-19-25(34-37(27)31)23-7-3-2-4-8-23)32(38)36-15-13-35(14-16-36)20-22-11-12-29-30(17-22)41-21-40-29/h2-12,17-19H,13-16,20-21H2,1H3
InChIKeyYUZUGFFOYZBUOV-UHFFFAOYSA-N
XLogP4.76
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 42877309
(4-benzylpiperazin-1-yl)-[5-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]methanone
CID 42877585
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 42752701
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone
CID 2082718
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 17421616
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one
CID 1481439
3-[1-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 46079696
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2,5-dimethylphenyl)-3-phenylpyrazol-5-yl]methanone
CID 42754708
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-naphthalen-1-yl-1H-pyrazol-5-yl)methanone
CID 46920454
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methylimidazo[1,5-a]pyridin-1-yl)methanone
CID 110648913
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 2738509
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19293275

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]methanone (CID 42877320) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]methanone is COc1ccccc1-c1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2cc(-c3ccccc3)nn12.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]methanone?
The InChIKey is YUZUGFFOYZBUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O4/c1-39-28-10-6-5-9-24(28)27-18-26(33-31-19-25(34-37(27)31)23-7-3-2-4-8-23)32(38)36-15-13-35(14-16-36)20-22-11-12-29-30(17-22)41-21-40-29/h2-12,17-19H,13-16,20-21H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]methanone has a molecular weight of 547.62 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]methanone is sourced from PubChem (CID 42877320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).