N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

C17H19N3O3 — CID 99930130

IUPACN-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESO=C(NCC[C@@H]1COc2ccccc2O1)c1n[nH]c2c1CCC2
InChIInChI=1S/C17H19N3O3/c21-17(16-12-4-3-5-13(12)19-20-16)18-9-8-11-10-22-14-6-1-2-7-15(14)23-11/h1-2,6-7,11H,3-5,8-10H2,(H,18,21)(H,19,20)/t11-/m1/s1
InChIKeyUIDUXDIQIFEHPW-LLVKDONJSA-N
MW313.36 g/mol
LogP1.86
Rot. Bonds4

About N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (PubChem CID 99930130) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
PubChem CID99930130
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC NameN-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESO=C(NCC[C@@H]1COc2ccccc2O1)c1n[nH]c2c1CCC2
InChIInChI=1S/C17H19N3O3/c21-17(16-12-4-3-5-13(12)19-20-16)18-9-8-11-10-22-14-6-1-2-7-15(14)23-11/h1-2,6-7,11H,3-5,8-10H2,(H,18,21)(H,19,20)/t11-/m1/s1
InChIKeyUIDUXDIQIFEHPW-LLVKDONJSA-N
XLogP1.86
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
N-[(2-fluorophenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 110388826
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
CID 99933072
1-cyclobutyl-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-4-carboxamide
CID 138026627
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 97153419
N-(3-hydroxypropyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 110898774
N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 110888333
N-[2-(cyclopropanecarbonylamino)ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 78880342
N-benzyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;hydrochloride
CID 44667187
5-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 77090998
1-(difluoromethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-3-carboxamide
CID 90651872
N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-6-thiophen-3-ylpyridine-3-carboxamide
CID 56739079

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (CID 99930130) is N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is O=C(NCC[C@@H]1COc2ccccc2O1)c1n[nH]c2c1CCC2.
What is the InChIKey of N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The InChIKey is UIDUXDIQIFEHPW-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-17(16-12-4-3-5-13(12)19-20-16)18-9-8-11-10-22-14-6-1-2-7-15(14)23-11/h1-2,6-7,11H,3-5,8-10H2,(H,18,21)(H,19,20)/t11-/m1/s1.
What are the key properties of N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 313.36 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 99930130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).