[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)methanone

C28H29N5O3 — CID 42752701

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
SMILESCC(C)c1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cnc2cc(-c3ccccc3)nn12
InChIInChI=1S/C28H29N5O3/c1-19(2)27-22(16-29-26-15-23(30-33(26)27)21-6-4-3-5-7-21)28(34)32-12-10-31(11-13-32)17-20-8-9-24-25(14-20)36-18-35-24/h3-9,14-16,19H,10-13,17-18H2,1-2H3
InChIKeyDAPLVZICXIXUOP-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.21
Rot. Bonds5

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)methanone (PubChem CID 42752701) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
PubChem CID42752701
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
SMILESCC(C)c1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cnc2cc(-c3ccccc3)nn12
InChIInChI=1S/C28H29N5O3/c1-19(2)27-22(16-29-26-15-23(30-33(26)27)21-6-4-3-5-7-21)28(34)32-12-10-31(11-13-32)17-20-8-9-24-25(14-20)36-18-35-24/h3-9,14-16,19H,10-13,17-18H2,1-2H3
InChIKeyDAPLVZICXIXUOP-UHFFFAOYSA-N
XLogP4.21
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]methanone
CID 42877320
[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)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988779
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 2474731
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 110854116
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 19575669
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
CID 17463018
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-propan-2-ylpyridazin-3-yl)methanone
CID 113200377
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
1-[4-(7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperazin-1-yl]ethanone
CID 3983688
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 110854152
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one
CID 30131757

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)methanone (CID 42752701) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)methanone is CC(C)c1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cnc2cc(-c3ccccc3)nn12.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The InChIKey is DAPLVZICXIXUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-19(2)27-22(16-29-26-15-23(30-33(26)27)21-6-4-3-5-7-21)28(34)32-12-10-31(11-13-32)17-20-8-9-24-25(14-20)36-18-35-24/h3-9,14-16,19H,10-13,17-18H2,1-2H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)methanone has a molecular weight of 483.57 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)methanone is sourced from PubChem (CID 42752701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).