N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5-ethyl-1-pyridin-2-ylpyrazole-4-carboxamide

C21H22N4O5 — CID 47930059

IUPACN-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5-ethyl-1-pyridin-2-ylpyrazole-4-carboxamide
SMILESCCc1c(C(=O)NCC(O)COc2ccc3c(c2)OCO3)cnn1-c1ccccn1
InChIInChI=1S/C21H22N4O5/c1-2-17-16(11-24-25(17)20-5-3-4-8-22-20)21(27)23-10-14(26)12-28-15-6-7-18-19(9-15)30-13-29-18/h3-9,11,14,26H,2,10,12-13H2,1H3,(H,23,27)
InChIKeyYQHPAKUZGRWFDM-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.73
Rot. Bonds8

About N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5-ethyl-1-pyridin-2-ylpyrazole-4-carboxamide

N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5-ethyl-1-pyridin-2-ylpyrazole-4-carboxamide (PubChem CID 47930059) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5-ethyl-1-pyridin-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5-ethyl-1-pyridin-2-ylpyrazole-4-carboxamide
PubChem CID47930059
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC NameN-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5-ethyl-1-pyridin-2-ylpyrazole-4-carboxamide
SMILESCCc1c(C(=O)NCC(O)COc2ccc3c(c2)OCO3)cnn1-c1ccccn1
InChIInChI=1S/C21H22N4O5/c1-2-17-16(11-24-25(17)20-5-3-4-8-22-20)21(27)23-10-14(26)12-28-15-6-7-18-19(9-15)30-13-29-18/h3-9,11,14,26H,2,10,12-13H2,1H3,(H,23,27)
InChIKeyYQHPAKUZGRWFDM-UHFFFAOYSA-N
XLogP1.73
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5-ethyl-1-pyridin-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5-ethyl-1-pyridin-2-ylpyrazole-4-carboxamide (CID 47930059) is N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5-ethyl-1-pyridin-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5-ethyl-1-pyridin-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5-ethyl-1-pyridin-2-ylpyrazole-4-carboxamide is CCc1c(C(=O)NCC(O)COc2ccc3c(c2)OCO3)cnn1-c1ccccn1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5-ethyl-1-pyridin-2-ylpyrazole-4-carboxamide?
The InChIKey is YQHPAKUZGRWFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-2-17-16(11-24-25(17)20-5-3-4-8-22-20)21(27)23-10-14(26)12-28-15-6-7-18-19(9-15)30-13-29-18/h3-9,11,14,26H,2,10,12-13H2,1H3,(H,23,27).
What are the key properties of N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5-ethyl-1-pyridin-2-ylpyrazole-4-carboxamide?
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5-ethyl-1-pyridin-2-ylpyrazole-4-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5-ethyl-1-pyridin-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 47930059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).