N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-propylpyrazole-4-carboxamide

C21H21N3O3 — CID 2811302

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-propylpyrazole-4-carboxamide
SMILESCCCc1c(C(=O)NCc2ccc3c(c2)OCO3)cnn1-c1ccccc1
InChIInChI=1S/C21H21N3O3/c1-2-6-18-17(13-23-24(18)16-7-4-3-5-8-16)21(25)22-12-15-9-10-19-20(11-15)27-14-26-19/h3-5,7-11,13H,2,6,12,14H2,1H3,(H,22,25)
InChIKeySNLCBTZMYIJDJS-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.48
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-propylpyrazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-propylpyrazole-4-carboxamide (PubChem CID 2811302) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-propylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-propylpyrazole-4-carboxamide
PubChem CID2811302
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-propylpyrazole-4-carboxamide
SMILESCCCc1c(C(=O)NCc2ccc3c(c2)OCO3)cnn1-c1ccccc1
InChIInChI=1S/C21H21N3O3/c1-2-6-18-17(13-23-24(18)16-7-4-3-5-8-16)21(25)22-12-15-9-10-19-20(11-15)27-14-26-19/h3-5,7-11,13H,2,6,12,14H2,1H3,(H,22,25)
InChIKeySNLCBTZMYIJDJS-UHFFFAOYSA-N
XLogP3.48
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-propylpyrazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-propylpyrazole-4-carboxamide (CID 2811302) is N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-propylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-propylpyrazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-propylpyrazole-4-carboxamide is CCCc1c(C(=O)NCc2ccc3c(c2)OCO3)cnn1-c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-propylpyrazole-4-carboxamide?
The InChIKey is SNLCBTZMYIJDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-2-6-18-17(13-23-24(18)16-7-4-3-5-8-16)21(25)22-12-15-9-10-19-20(11-15)27-14-26-19/h3-5,7-11,13H,2,6,12,14H2,1H3,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-propylpyrazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-propylpyrazole-4-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 3.48, 6 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)-1-phenyl-5-propylpyrazole-4-carboxamide is sourced from PubChem (CID 2811302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).