1,3-benzodioxol-5-yl-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methanone

C24H25N3O4 — CID 44588509

IUPAC1,3-benzodioxol-5-yl-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)n[nH]2)cc1
InChIInChI=1S/C24H25N3O4/c1-29-20-5-2-16(3-6-20)12-19-14-21(26-25-19)17-8-10-27(11-9-17)24(28)18-4-7-22-23(13-18)31-15-30-22/h2-7,13-14,17H,8-12,15H2,1H3,(H,25,26)
InChIKeyVXUKZHOHGXCCKC-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.76
Rot. Bonds5

About 1,3-benzodioxol-5-yl-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methanone (PubChem CID 44588509) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methanone
PubChem CID44588509
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name1,3-benzodioxol-5-yl-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)n[nH]2)cc1
InChIInChI=1S/C24H25N3O4/c1-29-20-5-2-16(3-6-20)12-19-14-21(26-25-19)17-8-10-27(11-9-17)24(28)18-4-7-22-23(13-18)31-15-30-22/h2-7,13-14,17H,8-12,15H2,1H3,(H,25,26)
InChIKeyVXUKZHOHGXCCKC-UHFFFAOYSA-N
XLogP3.76
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methanone (CID 44588509) is 1,3-benzodioxol-5-yl-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methanone is COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)n[nH]2)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is VXUKZHOHGXCCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-29-20-5-2-16(3-6-20)12-19-14-21(26-25-19)17-8-10-27(11-9-17)24(28)18-4-7-22-23(13-18)31-15-30-22/h2-7,13-14,17H,8-12,15H2,1H3,(H,25,26).
What are the key properties of 1,3-benzodioxol-5-yl-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 419.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 44588509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).