N-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]-2-methylpropanamide

C15H17N3O3 — CID 42685952

IUPACN-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]-2-methylpropanamide
SMILESCc1[nH]nc(-c2ccc3c(c2)OCO3)c1NC(=O)C(C)C
InChIInChI=1S/C15H17N3O3/c1-8(2)15(19)16-13-9(3)17-18-14(13)10-4-5-11-12(6-10)21-7-20-11/h4-6,8H,7H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyMIRNQTOJMLVKMV-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.71
Rot. Bonds3

About N-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]-2-methylpropanamide

N-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]-2-methylpropanamide (PubChem CID 42685952) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]-2-methylpropanamide
PubChem CID42685952
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]-2-methylpropanamide
SMILESCc1[nH]nc(-c2ccc3c(c2)OCO3)c1NC(=O)C(C)C
InChIInChI=1S/C15H17N3O3/c1-8(2)15(19)16-13-9(3)17-18-14(13)10-4-5-11-12(6-10)21-7-20-11/h4-6,8H,7H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyMIRNQTOJMLVKMV-UHFFFAOYSA-N
XLogP2.71
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]-2-methylpropanamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]-2-methylpropanamide (CID 42685952) is N-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]-2-methylpropanamide is Cc1[nH]nc(-c2ccc3c(c2)OCO3)c1NC(=O)C(C)C.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]-2-methylpropanamide?
The InChIKey is MIRNQTOJMLVKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-8(2)15(19)16-13-9(3)17-18-14(13)10-4-5-11-12(6-10)21-7-20-11/h4-6,8H,7H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]-2-methylpropanamide?
N-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]-2-methylpropanamide has a molecular weight of 287.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]-2-methylpropanamide is sourced from PubChem (CID 42685952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).