[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C29H31N5O3 — CID 3240182

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCc1ccccc1Cc1c(C)nc2c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cnn2c1C
InChIInChI=1S/C29H31N5O3/c1-19-6-4-5-7-23(19)15-24-20(2)31-28-25(16-30-34(28)21(24)3)29(35)33-12-10-32(11-13-33)17-22-8-9-26-27(14-22)37-18-36-26/h4-9,14,16H,10-13,15,17-18H2,1-3H3
InChIKeyVITODOCKIHABDN-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.93
Rot. Bonds5

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 3240182) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID3240182
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCc1ccccc1Cc1c(C)nc2c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cnn2c1C
InChIInChI=1S/C29H31N5O3/c1-19-6-4-5-7-23(19)15-24-20(2)31-28-25(16-30-34(28)21(24)3)29(35)33-12-10-32(11-13-33)17-22-8-9-26-27(14-22)37-18-36-26/h4-9,14,16H,10-13,15,17-18H2,1-3H3
InChIKeyVITODOCKIHABDN-UHFFFAOYSA-N
XLogP3.93
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methanone with MolForge

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Related Compounds

7-(difluoromethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4197086
[7-(Difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
CID 1094062
(5-Benzo[1,3]dioxol-5-yl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-3-yl)-pyrrolidin-1-yl-methanone
CID 649451
N-[3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66555957
1-[4-[5-[4-Amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
CID 166632522
1-[4-[5-[4-Amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
CID 166636451
7-(difluoromethyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1093977
3,4-dihydroisoquinolin-2(1H)-yl[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 1111155
CFTR activator 1
CID 163264127
Pyrazine-2-carboxylic acid benzo[1,3]dioxol-5-ylmethyl-(7-methyl-1,2,3,9b-tetraaza-cyclopenta[a]naphthalen-4-ylmethyl)-amide
CID 646243
5-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 646321
1-(6-Ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-piperidine-4-carboxylic acid (benzo[1,3]dioxol-5-ylmethyl)-amide
CID 648813

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 3240182) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methanone is Cc1ccccc1Cc1c(C)nc2c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cnn2c1C.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is VITODOCKIHABDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-19-6-4-5-7-23(19)15-24-20(2)31-28-25(16-30-34(28)21(24)3)29(35)33-12-10-32(11-13-33)17-22-8-9-26-27(14-22)37-18-36-26/h4-9,14,16H,10-13,15,17-18H2,1-3H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 497.60 g/mol, XLogP of 3.93, 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]-[5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 3240182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).