1-cyclobutyl-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-4-carboxamide

C18H21N3O3 — CID 138026627

IUPAC1-cyclobutyl-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-4-carboxamide
SMILESO=C(NCCC1COc2ccccc2O1)c1cnn(C2CCC2)c1
InChIInChI=1S/C18H21N3O3/c22-18(13-10-20-21(11-13)14-4-3-5-14)19-9-8-15-12-23-16-6-1-2-7-17(16)24-15/h1-2,6-7,10-11,14-15H,3-5,8-9,12H2,(H,19,22)
InChIKeyBVPPDHYWVHIQAU-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.57
Rot. Bonds5

About 1-cyclobutyl-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-4-carboxamide

1-cyclobutyl-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-4-carboxamide (PubChem CID 138026627) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-cyclobutyl-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-cyclobutyl-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-4-carboxamide
PubChem CID138026627
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-cyclobutyl-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-4-carboxamide
SMILESO=C(NCCC1COc2ccccc2O1)c1cnn(C2CCC2)c1
InChIInChI=1S/C18H21N3O3/c22-18(13-10-20-21(11-13)14-4-3-5-14)19-9-8-15-12-23-16-6-1-2-7-17(16)24-15/h1-2,6-7,10-11,14-15H,3-5,8-9,12H2,(H,19,22)
InChIKeyBVPPDHYWVHIQAU-UHFFFAOYSA-N
XLogP2.57
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 99930130
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
1-(difluoromethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-3-carboxamide
CID 90651872
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
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-methylindole-6-carboxamide
CID 97275321
N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-6-thiophen-3-ylpyridine-3-carboxamide
CID 56739079
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
CID 95863158
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 97153419
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 95228341
N-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-phenylbenzamide
CID 118523555
N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide
CID 167947177
N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-(2-methylpropanoylamino)benzamide
CID 131910859

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-cyclobutyl-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-4-carboxamide (CID 138026627) is 1-cyclobutyl-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-cyclobutyl-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-cyclobutyl-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-4-carboxamide is O=C(NCCC1COc2ccccc2O1)c1cnn(C2CCC2)c1.
What is the InChIKey of 1-cyclobutyl-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-4-carboxamide?
The InChIKey is BVPPDHYWVHIQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-18(13-10-20-21(11-13)14-4-3-5-14)19-9-8-15-12-23-16-6-1-2-7-17(16)24-15/h1-2,6-7,10-11,14-15H,3-5,8-9,12H2,(H,19,22).
What are the key properties of 1-cyclobutyl-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-4-carboxamide?
1-cyclobutyl-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-4-carboxamide has a molecular weight of 327.38 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 138026627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).