3-(1,3-benzodioxol-5-yl)-1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]propan-1-one

C22H28N4O4 — CID 3311909

IUPAC3-(1,3-benzodioxol-5-yl)-1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]propan-1-one
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCCN1C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H28N4O4/c1-22(2,3)19-13-16(24(4)23-19)21(28)26-11-5-10-25(26)20(27)9-7-15-6-8-17-18(12-15)30-14-29-17/h6,8,12-13H,5,7,9-11,14H2,1-4H3
InChIKeyKABVVENQCGVTDT-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.67
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]propan-1-one (PubChem CID 3311909) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]propan-1-one
PubChem CID3311909
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]propan-1-one
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCCN1C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H28N4O4/c1-22(2,3)19-13-16(24(4)23-19)21(28)26-11-5-10-25(26)20(27)9-7-15-6-8-17-18(12-15)30-14-29-17/h6,8,12-13H,5,7,9-11,14H2,1-4H3
InChIKeyKABVVENQCGVTDT-UHFFFAOYSA-N
XLogP2.67
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 78893819
1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]pent-4-en-1-one
CID 4585112
3-(1,3-benzodioxol-5-yl)-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one
CID 3542133
1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 3791107
1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 3727599
2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-methylpyrazolidine-1-carbothioamide
CID 3872086
propyl 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidine-1-carboxylate
CID 3802965
2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-propylpyrazolidine-1-carbothioamide
CID 3592005
3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 129428352
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one
CID 56746185
N-(2-amino-2-methylpropyl)-3-(1,3-benzodioxol-5-yl)propanamide
CID 110833221

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]propan-1-one (CID 3311909) is 3-(1,3-benzodioxol-5-yl)-1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]propan-1-one is Cn1nc(C(C)(C)C)cc1C(=O)N1CCCN1C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]propan-1-one?
The InChIKey is KABVVENQCGVTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-22(2,3)19-13-16(24(4)23-19)21(28)26-11-5-10-25(26)20(27)9-7-15-6-8-17-18(12-15)30-14-29-17/h6,8,12-13H,5,7,9-11,14H2,1-4H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]propan-1-one has a molecular weight of 412.49 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]propan-1-one is sourced from PubChem (CID 3311909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).