5-(1,3-benzodioxol-5-ylmethyl)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C19H19N5O3 — CID 131661299

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESc1cnc(OC2CN(Cc3ccc4c(c3)OCO4)Cc3ccnn3C2)nc1
InChIInChI=1S/C19H19N5O3/c1-5-20-19(21-6-1)27-16-11-23(10-15-4-7-22-24(15)12-16)9-14-2-3-17-18(8-14)26-13-25-17/h1-8,16H,9-13H2
InChIKeyBQTHIVFGAXJFHW-UHFFFAOYSA-N
MW365.39 g/mol
LogP1.87
Rot. Bonds4

About 5-(1,3-benzodioxol-5-ylmethyl)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

5-(1,3-benzodioxol-5-ylmethyl)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 131661299) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID131661299
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESc1cnc(OC2CN(Cc3ccc4c(c3)OCO4)Cc3ccnn3C2)nc1
InChIInChI=1S/C19H19N5O3/c1-5-20-19(21-6-1)27-16-11-23(10-15-4-7-22-24(15)12-16)9-14-2-3-17-18(8-14)26-13-25-17/h1-8,16H,9-13H2
InChIKeyBQTHIVFGAXJFHW-UHFFFAOYSA-N
XLogP1.87
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[(7R)-5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide
CID 124789770
1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one
CID 131660538
(7R)-5-(1,3-benzodioxol-5-ylmethyl)-7-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 124796390
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 121086679
N-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155834115
1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155843696
(7R)-5-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 124782741
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
1-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuterio-4-pyrimidin-2-ylpiperazine
CID 12804974
N-[[5-(1,3-benzodioxol-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]methyl]ethanesulfonamide
CID 131678219
N-[2-[(7R)-5-(1,3-benzodioxol-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethyl]-2-methylpropanamide
CID 124821597
N-[2-[5-(1,3-benzodioxol-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethyl]cyclopropanecarboxamide
CID 131655421

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 131661299) is 5-(1,3-benzodioxol-5-ylmethyl)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is c1cnc(OC2CN(Cc3ccc4c(c3)OCO4)Cc3ccnn3C2)nc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is BQTHIVFGAXJFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-5-20-19(21-6-1)27-16-11-23(10-15-4-7-22-24(15)12-16)9-14-2-3-17-18(8-14)26-13-25-17/h1-8,16H,9-13H2.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
5-(1,3-benzodioxol-5-ylmethyl)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 365.39 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 131661299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).