N-(4-cyano-1-methylpyrazol-3-yl)-1,3-benzodioxole-5-carboxamide

C13H10N4O3 — CID 104593117

IUPACN-(4-cyano-1-methylpyrazol-3-yl)-1,3-benzodioxole-5-carboxamide
SMILESCn1cc(C#N)c(NC(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H10N4O3/c1-17-6-9(5-14)12(16-17)15-13(18)8-2-3-10-11(4-8)20-7-19-10/h2-4,6H,7H2,1H3,(H,15,16,18)
InChIKeyWOMJVHRDBHJXEQ-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.27
Rot. Bonds2

About N-(4-cyano-1-methylpyrazol-3-yl)-1,3-benzodioxole-5-carboxamide

N-(4-cyano-1-methylpyrazol-3-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 104593117) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is N-(4-cyano-1-methylpyrazol-3-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(4-cyano-1-methylpyrazol-3-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID104593117
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC NameN-(4-cyano-1-methylpyrazol-3-yl)-1,3-benzodioxole-5-carboxamide
SMILESCn1cc(C#N)c(NC(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H10N4O3/c1-17-6-9(5-14)12(16-17)15-13(18)8-2-3-10-11(4-8)20-7-19-10/h2-4,6H,7H2,1H3,(H,15,16,18)
InChIKeyWOMJVHRDBHJXEQ-UHFFFAOYSA-N
XLogP1.27
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 104592677
N-(4-cyano-1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 115672352
N-(4-cyano-1-methylpyrazol-3-yl)-4-ethylbenzamide
CID 115672371
N-(2-methyltetrazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 959481
N-(4-cyano-1-methylpyrazol-3-yl)-5-methylpyridine-3-carboxamide
CID 104593096
N-(4-cyano-1-methylpyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 112723801
2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide
CID 112696248
3-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide
CID 112696256
N-(5-cyano-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 62354122
N-(4-cyano-1-methylpyrazol-3-yl)-5-morpholin-4-ylpyridine-3-carboxamide
CID 127669894
4-bromo-2-chloro-N-(4-cyano-1-methylpyrazol-3-yl)benzamide
CID 104593077
N-[1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 45147221

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-methylpyrazol-3-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(4-cyano-1-methylpyrazol-3-yl)-1,3-benzodioxole-5-carboxamide (CID 104593117) is N-(4-cyano-1-methylpyrazol-3-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(4-cyano-1-methylpyrazol-3-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(4-cyano-1-methylpyrazol-3-yl)-1,3-benzodioxole-5-carboxamide is Cn1cc(C#N)c(NC(=O)c2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(4-cyano-1-methylpyrazol-3-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is WOMJVHRDBHJXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c1-17-6-9(5-14)12(16-17)15-13(18)8-2-3-10-11(4-8)20-7-19-10/h2-4,6H,7H2,1H3,(H,15,16,18).
What are the key properties of N-(4-cyano-1-methylpyrazol-3-yl)-1,3-benzodioxole-5-carboxamide?
N-(4-cyano-1-methylpyrazol-3-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 270.25 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-methylpyrazol-3-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 104593117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).