[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone

C19H19N5O3 — CID 2227739

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
SMILESO=C(c1cnn2cccnc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H19N5O3/c25-19(15-11-21-24-5-1-4-20-18(15)24)23-8-6-22(7-9-23)12-14-2-3-16-17(10-14)27-13-26-16/h1-5,10-11H,6-9,12-13H2
InChIKeyBAEHCOHQYCHXIB-UHFFFAOYSA-N
MW365.39 g/mol
LogP1.42
Rot. Bonds3

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone (PubChem CID 2227739) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
PubChem CID2227739
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
SMILESO=C(c1cnn2cccnc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H19N5O3/c25-19(15-11-21-24-5-1-4-20-18(15)24)23-8-6-22(7-9-23)12-14-2-3-16-17(10-14)27-13-26-16/h1-5,10-11H,6-9,12-13H2
InChIKeyBAEHCOHQYCHXIB-UHFFFAOYSA-N
XLogP1.42
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester
CID 10390369
methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 16116169
Ret-IN-3
CID 146018674
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide
CID 16114993
4-(acetyl)-N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide
CID 16115898
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-methyl-2-piperazineacetamide
CID 16115900
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)-4-pyrimidinyl]-2-piperidineacetamide
CID 16116170
7-(difluoromethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4197086
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(phenylmethyl)-2-piperazineacetamide
CID 16114867
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-[(methylamino)carbonyl]-2-piperazineacetamide
CID 16114992
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(3-methylbutyl)-2-piperazineacetamide
CID 16115112
(5-Benzo[1,3]dioxol-5-yl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-3-yl)-pyrrolidin-1-yl-methanone
CID 649451

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone (CID 2227739) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone is O=C(c1cnn2cccnc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The InChIKey is BAEHCOHQYCHXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c25-19(15-11-21-24-5-1-4-20-18(15)24)23-8-6-22(7-9-23)12-14-2-3-16-17(10-14)27-13-26-16/h1-5,10-11H,6-9,12-13H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone has a molecular weight of 365.39 g/mol, XLogP of 1.42, 3 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]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone is sourced from PubChem (CID 2227739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).