N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-pyrazol-1-ylpyridazin-3-yl)piperazine-1-carboxamide

C20H21N7O3 — CID 47000985

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-pyrazol-1-ylpyridazin-3-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)N1CCN(c2ccc(-n3cccn3)nn2)CC1
InChIInChI=1S/C20H21N7O3/c28-20(22-15-2-3-16-17(14-15)30-13-12-29-16)26-10-8-25(9-11-26)18-4-5-19(24-23-18)27-7-1-6-21-27/h1-7,14H,8-13H2,(H,22,28)
InChIKeyAKVYYPICOXSAAO-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.79
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-pyrazol-1-ylpyridazin-3-yl)piperazine-1-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-pyrazol-1-ylpyridazin-3-yl)piperazine-1-carboxamide (PubChem CID 47000985) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-pyrazol-1-ylpyridazin-3-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-pyrazol-1-ylpyridazin-3-yl)piperazine-1-carboxamide
PubChem CID47000985
Molecular FormulaC20H21N7O3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-pyrazol-1-ylpyridazin-3-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)N1CCN(c2ccc(-n3cccn3)nn2)CC1
InChIInChI=1S/C20H21N7O3/c28-20(22-15-2-3-16-17(14-15)30-13-12-29-16)26-10-8-25(9-11-26)18-4-5-19(24-23-18)27-7-1-6-21-27/h1-7,14H,8-13H2,(H,22,28)
InChIKeyAKVYYPICOXSAAO-UHFFFAOYSA-N
XLogP1.79
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 42111913
N-(1,3-benzodioxol-5-yl)-4-(6-morpholin-4-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122335144
N-(1,3-benzodioxol-5-yl)-4-(6-piperidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334562
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxamide
CID 113114690
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56699420
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50748059
N-(4-methylphenyl)-4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 47001582
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide
CID 115578699
N-(1,3-benzodioxol-5-yl)-4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50947655
N-(3-methylphenyl)-4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50946576
N-(3,5-difluorophenyl)-4-(6-morpholin-4-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122335147
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113114068

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-pyrazol-1-ylpyridazin-3-yl)piperazine-1-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-pyrazol-1-ylpyridazin-3-yl)piperazine-1-carboxamide (CID 47000985) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-pyrazol-1-ylpyridazin-3-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-pyrazol-1-ylpyridazin-3-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-pyrazol-1-ylpyridazin-3-yl)piperazine-1-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)N1CCN(c2ccc(-n3cccn3)nn2)CC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-pyrazol-1-ylpyridazin-3-yl)piperazine-1-carboxamide?
The InChIKey is AKVYYPICOXSAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3/c28-20(22-15-2-3-16-17(14-15)30-13-12-29-16)26-10-8-25(9-11-26)18-4-5-19(24-23-18)27-7-1-6-21-27/h1-7,14H,8-13H2,(H,22,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-pyrazol-1-ylpyridazin-3-yl)piperazine-1-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-pyrazol-1-ylpyridazin-3-yl)piperazine-1-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-pyrazol-1-ylpyridazin-3-yl)piperazine-1-carboxamide is sourced from PubChem (CID 47000985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).