5-[2-(1,3-benzodioxol-5-yl)ethylamino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide

C22H30N4O3 — CID 146597651

IUPAC5-[2-(1,3-benzodioxol-5-yl)ethylamino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCCCn1nc(C(=O)N(C)C)c2c1CCC(NCCc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C22H30N4O3/c1-4-11-26-18-7-6-16(13-17(18)21(24-26)22(27)25(2)3)23-10-9-15-5-8-19-20(12-15)29-14-28-19/h5,8,12,16,23H,4,6-7,9-11,13-14H2,1-3H3
InChIKeyBZHDWIAQIBJLOJ-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.41
Rot. Bonds7

About 5-[2-(1,3-benzodioxol-5-yl)ethylamino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide

5-[2-(1,3-benzodioxol-5-yl)ethylamino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 146597651) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 5-[2-(1,3-benzodioxol-5-yl)ethylamino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(1,3-benzodioxol-5-yl)ethylamino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID146597651
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name5-[2-(1,3-benzodioxol-5-yl)ethylamino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCCCn1nc(C(=O)N(C)C)c2c1CCC(NCCc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C22H30N4O3/c1-4-11-26-18-7-6-16(13-17(18)21(24-26)22(27)25(2)3)23-10-9-15-5-8-19-20(12-15)29-14-28-19/h5,8,12,16,23H,4,6-7,9-11,13-14H2,1-3H3
InChIKeyBZHDWIAQIBJLOJ-UHFFFAOYSA-N
XLogP2.41
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-(1,3-benzodioxol-5-yl)ethylamino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-tert-butyl-2-methylpyrazole-3-carboxamide
CID 2811299
Benzo[1,3]dioxole-5-carboxylic acid [2-(3,5-dimethyl-pyrazol-1-yl)-propyl]-amide
CID 6499837
9-[2-(1,3-benzodioxol-5-yl)ethylamino]-3,4,7,8,9,10-hexahydro-2H-pyrazino[1,2-b]indazol-1-one
CID 146641781
[5-[2-(1,3-Benzodioxol-5-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 155552895
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL]propanamide
CID 20919864
N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide
CID 24980538
N-[2-(3,4-Dimethoxyphenyl)ethyl]-6-methyl-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazine-2-carboxamide
CID 91891199
4-[[5-(1,3-benzodioxol-5-yl)-3-methylpyrazol-1-yl]methyl]-N-hydroxybenzamide
CID 145967610
[5-[2-(1,3-Benzodioxol-5-yl)ethylamino]-2-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 155561471
2-(1,3-benzodioxol-5-yl)-N-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]acetamide
CID 156019529
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-1H-pyrazole-3-carboxamide
CID 6467973
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 6499773

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)ethylamino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)ethylamino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 146597651) is 5-[2-(1,3-benzodioxol-5-yl)ethylamino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 5-[2-(1,3-benzodioxol-5-yl)ethylamino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 5-[2-(1,3-benzodioxol-5-yl)ethylamino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide is CCCn1nc(C(=O)N(C)C)c2c1CCC(NCCc1ccc3c(c1)OCO3)C2.
What is the InChIKey of 5-[2-(1,3-benzodioxol-5-yl)ethylamino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is BZHDWIAQIBJLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-4-11-26-18-7-6-16(13-17(18)21(24-26)22(27)25(2)3)23-10-9-15-5-8-19-20(12-15)29-14-28-19/h5,8,12,16,23H,4,6-7,9-11,13-14H2,1-3H3.
What are the key properties of 5-[2-(1,3-benzodioxol-5-yl)ethylamino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
5-[2-(1,3-benzodioxol-5-yl)ethylamino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-benzodioxol-5-yl)ethylamino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 146597651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).