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

C25H28N4O3 — CID 24790597

IUPACN-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCCc1ccc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C25H28N4O3/c1-2-18-3-5-19(6-4-18)16-28-13-10-21(11-14-28)29-24(9-12-26-29)27-25(30)20-7-8-22-23(15-20)32-17-31-22/h3-9,12,15,21H,2,10-11,13-14,16-17H2,1H3,(H,27,30)
InChIKeyYHPZQUVOXGJHRF-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.26
Rot. Bonds6

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

N-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 24790597) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID24790597
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC NameN-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCCc1ccc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C25H28N4O3/c1-2-18-3-5-19(6-4-18)16-28-13-10-21(11-14-28)29-24(9-12-26-29)27-25(30)20-7-8-22-23(15-20)32-17-31-22/h3-9,12,15,21H,2,10-11,13-14,16-17H2,1H3,(H,27,30)
InChIKeyYHPZQUVOXGJHRF-UHFFFAOYSA-N
XLogP4.26
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (CID 24790597) is N-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is CCc1ccc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of N-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YHPZQUVOXGJHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-2-18-3-5-19(6-4-18)16-28-13-10-21(11-14-28)29-24(9-12-26-29)27-25(30)20-7-8-22-23(15-20)32-17-31-22/h3-9,12,15,21H,2,10-11,13-14,16-17H2,1H3,(H,27,30).
What are the key properties of N-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 24790597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).