N-(2-cyclopentylpyrazol-3-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide

C24H31N5O4 — CID 42930136

IUPACN-(2-cyclopentylpyrazol-3-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide
SMILESO=C(CCN1CCN(C(=O)C2COc3ccccc3O2)CC1)Nc1ccnn1C1CCCC1
InChIInChI=1S/C24H31N5O4/c30-23(26-22-9-11-25-29(22)18-5-1-2-6-18)10-12-27-13-15-28(16-14-27)24(31)21-17-32-19-7-3-4-8-20(19)33-21/h3-4,7-9,11,18,21H,1-2,5-6,10,12-17H2,(H,26,30)
InChIKeyOJHRUHFVJSUZGN-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.31
Rot. Bonds6

About N-(2-cyclopentylpyrazol-3-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide

N-(2-cyclopentylpyrazol-3-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide (PubChem CID 42930136) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-(2-cyclopentylpyrazol-3-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-cyclopentylpyrazol-3-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide
PubChem CID42930136
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC NameN-(2-cyclopentylpyrazol-3-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide
SMILESO=C(CCN1CCN(C(=O)C2COc3ccccc3O2)CC1)Nc1ccnn1C1CCCC1
InChIInChI=1S/C24H31N5O4/c30-23(26-22-9-11-25-29(22)18-5-1-2-6-18)10-12-27-13-15-28(16-14-27)24(31)21-17-32-19-7-3-4-8-20(19)33-21/h3-4,7-9,11,18,21H,1-2,5-6,10,12-17H2,(H,26,30)
InChIKeyOJHRUHFVJSUZGN-UHFFFAOYSA-N
XLogP2.31
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-phenylpropanamide
CID 30101273
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406845
cyclohexyl-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methanone
CID 51150235
N'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide
CID 8710993
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
N-[2-[1-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide
CID 25377042
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336682
2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 51150219
N-(2-cyclopentylpyrazol-3-yl)-4-(2-phenoxyethyl)piperazine-1-carboxamide
CID 72862145
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 9368491

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopentylpyrazol-3-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide?
The IUPAC name of N-(2-cyclopentylpyrazol-3-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide (CID 42930136) is N-(2-cyclopentylpyrazol-3-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-(2-cyclopentylpyrazol-3-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide?
The canonical SMILES for N-(2-cyclopentylpyrazol-3-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide is O=C(CCN1CCN(C(=O)C2COc3ccccc3O2)CC1)Nc1ccnn1C1CCCC1.
What is the InChIKey of N-(2-cyclopentylpyrazol-3-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide?
The InChIKey is OJHRUHFVJSUZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c30-23(26-22-9-11-25-29(22)18-5-1-2-6-18)10-12-27-13-15-28(16-14-27)24(31)21-17-32-19-7-3-4-8-20(19)33-21/h3-4,7-9,11,18,21H,1-2,5-6,10,12-17H2,(H,26,30).
What are the key properties of N-(2-cyclopentylpyrazol-3-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide?
N-(2-cyclopentylpyrazol-3-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide has a molecular weight of 453.54 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopentylpyrazol-3-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 42930136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).