N-[2-[1-(3-methylbutyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

C21H28N4O3 — CID 24791191

IUPACN-[2-[1-(3-methylbutyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CCN1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H28N4O3/c1-15(2)6-10-24-11-7-17(8-12-24)25-20(5-9-22-25)23-21(26)16-3-4-18-19(13-16)28-14-27-18/h3-5,9,13,15,17H,6-8,10-12,14H2,1-2H3,(H,23,26)
InChIKeyJVQGIMDDMMIHIJ-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.55
Rot. Bonds6

About N-[2-[1-(3-methylbutyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

N-[2-[1-(3-methylbutyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 24791191) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[2-[1-(3-methylbutyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(3-methylbutyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID24791191
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-[2-[1-(3-methylbutyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CCN1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H28N4O3/c1-15(2)6-10-24-11-7-17(8-12-24)25-20(5-9-22-25)23-21(26)16-3-4-18-19(13-16)28-14-27-18/h3-5,9,13,15,17H,6-8,10-12,14H2,1-2H3,(H,23,26)
InChIKeyJVQGIMDDMMIHIJ-UHFFFAOYSA-N
XLogP3.55
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-methylbutyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[1-(3-methylbutyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (CID 24791191) is N-[2-[1-(3-methylbutyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[1-(3-methylbutyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[1-(3-methylbutyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is CC(C)CCN1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[2-[1-(3-methylbutyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JVQGIMDDMMIHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-15(2)6-10-24-11-7-17(8-12-24)25-20(5-9-22-25)23-21(26)16-3-4-18-19(13-16)28-14-27-18/h3-5,9,13,15,17H,6-8,10-12,14H2,1-2H3,(H,23,26).
What are the key properties of N-[2-[1-(3-methylbutyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-[1-(3-methylbutyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3-methylbutyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 24791191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).