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

C24H26N4O3 — CID 24793227

IUPACN-[2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccccc1CN1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H26N4O3/c1-17-4-2-3-5-19(17)15-27-12-9-20(10-13-27)28-23(8-11-25-28)26-24(29)18-6-7-21-22(14-18)31-16-30-21/h2-8,11,14,20H,9-10,12-13,15-16H2,1H3,(H,26,29)
InChIKeySSAHYAUFYKIPQK-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.01
Rot. Bonds5

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

N-[2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 24793227) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID24793227
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC NameN-[2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccccc1CN1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H26N4O3/c1-17-4-2-3-5-19(17)15-27-12-9-20(10-13-27)28-23(8-11-25-28)26-24(29)18-6-7-21-22(14-18)31-16-30-21/h2-8,11,14,20H,9-10,12-13,15-16H2,1H3,(H,26,29)
InChIKeySSAHYAUFYKIPQK-UHFFFAOYSA-N
XLogP4.01
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (CID 24793227) is N-[2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is Cc1ccccc1CN1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SSAHYAUFYKIPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-17-4-2-3-5-19(17)15-27-12-9-20(10-13-27)28-23(8-11-25-28)26-24(29)18-6-7-21-22(14-18)31-16-30-21/h2-8,11,14,20H,9-10,12-13,15-16H2,1H3,(H,26,29).
What are the key properties of N-[2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 24793227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).