[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone

C17H18F2N4O3 — CID 19293178

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccn(C(F)F)n1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H18F2N4O3/c18-17(19)23-4-3-13(20-23)16(24)22-7-5-21(6-8-22)10-12-1-2-14-15(9-12)26-11-25-14/h1-4,9,17H,5-8,10-11H2
InChIKeyIJGKTEWYBMLRBP-UHFFFAOYSA-N
MW364.35 g/mol
LogP1.96
Rot. Bonds4

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone (PubChem CID 19293178) has the molecular formula C17H18F2N4O3 and a molecular weight of 364.35 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone
PubChem CID19293178
Molecular FormulaC17H18F2N4O3
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccn(C(F)F)n1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H18F2N4O3/c18-17(19)23-4-3-13(20-23)16(24)22-7-5-21(6-8-22)10-12-1-2-14-15(9-12)26-11-25-14/h1-4,9,17H,5-8,10-11H2
InChIKeyIJGKTEWYBMLRBP-UHFFFAOYSA-N
XLogP1.96
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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]-(6-propan-2-ylpyridazin-3-yl)methanone
CID 113200377
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110691102
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-thiazol-5-yl)methanone
CID 110692139
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanone
CID 17096062
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone
CID 109201545
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 110854108
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 2361184
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 53498065
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 94036108
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone
CID 109360826
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(2-methylpropylamino)pyrazin-2-yl]methanone
CID 109272979

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone (CID 19293178) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone is O=C(c1ccn(C(F)F)n1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone?
The InChIKey is IJGKTEWYBMLRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O3/c18-17(19)23-4-3-13(20-23)16(24)22-7-5-21(6-8-22)10-12-1-2-14-15(9-12)26-11-25-14/h1-4,9,17H,5-8,10-11H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone has a molecular weight of 364.35 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 19293178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).