N-(1,3-benzodioxol-5-ylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide

C21H22N4O3 — CID 46990396

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
SMILESCCCc1cc(C(=O)N(Cc2ccncc2)Cc2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C21H22N4O3/c1-2-3-17-11-18(24-23-17)21(26)25(12-15-6-8-22-9-7-15)13-16-4-5-19-20(10-16)28-14-27-19/h4-11H,2-3,12-14H2,1H3,(H,23,24)
InChIKeySPJJUGMDLXKBRU-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.33
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide (PubChem CID 46990396) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
PubChem CID46990396
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
SMILESCCCc1cc(C(=O)N(Cc2ccncc2)Cc2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C21H22N4O3/c1-2-3-17-11-18(24-23-17)21(26)25(12-15-6-8-22-9-7-15)13-16-4-5-19-20(10-16)28-14-27-19/h4-11H,2-3,12-14H2,1H3,(H,23,24)
InChIKeySPJJUGMDLXKBRU-UHFFFAOYSA-N
XLogP3.33
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2H-triazole-4-carboxamide
CID 47335003
N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
CID 131947521
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea
CID 42723712
N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-4-ylmethyl)oxane-4-carboxamide
CID 74234588
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)pyridine-4-carboxamide
CID 42776672
N-ethyl-N-(2-hydroxyethyl)-5-propyl-1H-pyrazole-3-carboxamide
CID 78855350
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentylpyridine-4-carboxamide
CID 8894049
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 39628059
N-(1,3-benzodioxol-5-ylmethyl)-N'-ethyl-N'-(2-pyridin-4-ylethyl)oxamide
CID 108508568
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-(5-propyl-1H-pyrazol-3-yl)-2-pyridin-4-ylacetamide
CID 112680470

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide (CID 46990396) is N-(1,3-benzodioxol-5-ylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide is CCCc1cc(C(=O)N(Cc2ccncc2)Cc2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is SPJJUGMDLXKBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-2-3-17-11-18(24-23-17)21(26)25(12-15-6-8-22-9-7-15)13-16-4-5-19-20(10-16)28-14-27-19/h4-11H,2-3,12-14H2,1H3,(H,23,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 46990396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).