N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide

C19H17N3O3 — CID 2740674

IUPACN-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17N3O3/c1-12-18(13(2)22(21-12)15-6-4-3-5-7-15)19(23)20-14-8-9-16-17(10-14)25-11-24-16/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyDFAVBCKCIZSXRT-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.47
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide

N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide (PubChem CID 2740674) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
PubChem CID2740674
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17N3O3/c1-12-18(13(2)22(21-12)15-6-4-3-5-7-15)19(23)20-14-8-9-16-17(10-14)25-11-24-16/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyDFAVBCKCIZSXRT-UHFFFAOYSA-N
XLogP3.47
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.47
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-yl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide (CID 2740674) is N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide is Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is DFAVBCKCIZSXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-12-18(13(2)22(21-12)15-6-4-3-5-7-15)19(23)20-14-8-9-16-17(10-14)25-11-24-16/h3-10H,11H2,1-2H3,(H,20,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 335.36 g/mol, XLogP of 3.47, 3 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-yl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 2740674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).