1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-propan-2-ylpyrazole-3-carboxamide

C20H27N3O3 — CID 55770588

IUPAC1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)NCC2COc3ccccc3O2)nn1C(C)(C)C
InChIInChI=1S/C20H27N3O3/c1-13(2)16-10-15(22-23(16)20(3,4)5)19(24)21-11-14-12-25-17-8-6-7-9-18(17)26-14/h6-10,13-14H,11-12H2,1-5H3,(H,21,24)
InChIKeyDKPPJPIOXIDCCE-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.33
Rot. Bonds4

About 1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-propan-2-ylpyrazole-3-carboxamide

1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-propan-2-ylpyrazole-3-carboxamide (PubChem CID 55770588) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-propan-2-ylpyrazole-3-carboxamide
PubChem CID55770588
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)NCC2COc3ccccc3O2)nn1C(C)(C)C
InChIInChI=1S/C20H27N3O3/c1-13(2)16-10-15(22-23(16)20(3,4)5)19(24)21-11-14-12-25-17-8-6-7-9-18(17)26-14/h6-10,13-14H,11-12H2,1-5H3,(H,21,24)
InChIKeyDKPPJPIOXIDCCE-UHFFFAOYSA-N
XLogP3.33
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyridine-2-carboxamide
CID 47005050
1-tert-butyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide;hydrochloride
CID 120946536
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
1-tert-butyl-N-[(2-fluorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxamide
CID 46486795
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79793283
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18098756
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 8571347
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
3-benzyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,2-oxazole-5-carboxamide
CID 42376774
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
CID 97123074

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-propan-2-ylpyrazole-3-carboxamide (CID 55770588) is 1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-propan-2-ylpyrazole-3-carboxamide is CC(C)c1cc(C(=O)NCC2COc3ccccc3O2)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is DKPPJPIOXIDCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-13(2)16-10-15(22-23(16)20(3,4)5)19(24)21-11-14-12-25-17-8-6-7-9-18(17)26-14/h6-10,13-14H,11-12H2,1-5H3,(H,21,24).
What are the key properties of 1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-propan-2-ylpyrazole-3-carboxamide?
1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 357.45 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 55770588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).