N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide

C20H17N3O5 — CID 17438402

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cn[nH]c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H17N3O5/c24-20(21-9-12-1-3-16-17(7-12)28-11-27-16)14-10-22-23-19(14)13-2-4-15-18(8-13)26-6-5-25-15/h1-4,7-8,10H,5-6,9,11H2,(H,21,24)(H,22,23)
InChIKeyIOXAXHSDXVOOLV-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.51
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide (PubChem CID 17438402) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide
PubChem CID17438402
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cn[nH]c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H17N3O5/c24-20(21-9-12-1-3-16-17(7-12)28-11-27-16)14-10-22-23-19(14)13-2-4-15-18(8-13)26-6-5-25-15/h1-4,7-8,10H,5-6,9,11H2,(H,21,24)(H,22,23)
InChIKeyIOXAXHSDXVOOLV-UHFFFAOYSA-N
XLogP2.51
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 41430533
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 70775866
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-1H-pyrazole-4-carboxamide
CID 16602352
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide
CID 24633339
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 26022060
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-indazole-7-carboxamide
CID 46551555
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(tetrazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide
CID 126800265
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-1H-pyrazole-4-carboxamide
CID 24595734
7-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 42873313
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1H-pyrazole-4-carboxamide
CID 24640740
5-(1,3-benzodioxol-5-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
CID 167763759
N-[(3-chloro-4-fluorophenyl)methyl]-5-(4-chlorophenyl)-1H-pyrazole-4-carboxamide
CID 71824661

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide (CID 17438402) is N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cn[nH]c1-c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide?
The InChIKey is IOXAXHSDXVOOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c24-20(21-9-12-1-3-16-17(7-12)28-11-27-16)14-10-22-23-19(14)13-2-4-15-18(8-13)26-6-5-25-15/h1-4,7-8,10H,5-6,9,11H2,(H,21,24)(H,22,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide has a molecular weight of 379.37 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 17438402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).