N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide

C19H21N5O4 — CID 46634733

IUPACN'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H21N5O4/c1-12-15(13(2)24(23-12)9-3-8-20)5-7-18(25)21-22-19(26)14-4-6-16-17(10-14)28-11-27-16/h4,6,10H,3,5,7,9,11H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyPPZHTFDXHKZQNE-UHFFFAOYSA-N
MW383.41 g/mol
LogP1.54
Rot. Bonds6

About N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide

N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide (PubChem CID 46634733) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide
PubChem CID46634733
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC NameN'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H21N5O4/c1-12-15(13(2)24(23-12)9-3-8-20)5-7-18(25)21-22-19(26)14-4-6-16-17(10-14)28-11-27-16/h4,6,10H,3,5,7,9,11H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyPPZHTFDXHKZQNE-UHFFFAOYSA-N
XLogP1.54
TPSA118.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 31406330
N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide
CID 31533411
N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 8624242
3-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-N-cyclopropylbenzamide
CID 31533891
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 43053587
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 30786626
N'-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9084711
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(diethylaminomethyl)phenyl]propanamide
CID 55632467
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-ethyl-N-methylpropanamide
CID 134063394
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(4-ethoxyphenyl)propanamide
CID 31533006
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 31533797
N'-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-4-fluorobenzohydrazide
CID 46664095

Frequently Asked Questions

What is the IUPAC name of N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide?
The IUPAC name of N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide (CID 46634733) is N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide.
What is the SMILES notation for N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide?
The canonical SMILES for N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide is Cc1nn(CCC#N)c(C)c1CCC(=O)NNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide?
The InChIKey is PPZHTFDXHKZQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-12-15(13(2)24(23-12)9-3-8-20)5-7-18(25)21-22-19(26)14-4-6-16-17(10-14)28-11-27-16/h4,6,10H,3,5,7,9,11H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide?
N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide has a molecular weight of 383.41 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide is sourced from PubChem (CID 46634733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).