N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1,3-benzodioxole-5-carboxamide

C16H19N3O3 — CID 6499837

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)n(C(C)CNC(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H19N3O3/c1-10-6-11(2)19(18-10)12(3)8-17-16(20)13-4-5-14-15(7-13)22-9-21-14/h4-7,12H,8-9H2,1-3H3,(H,17,20)
InChIKeyJGTRWCZCMFAVFP-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.22
Rot. Bonds4

About N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1,3-benzodioxole-5-carboxamide

N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 6499837) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1,3-benzodioxole-5-carboxamide
PubChem CID6499837
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)n(C(C)CNC(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H19N3O3/c1-10-6-11(2)19(18-10)12(3)8-17-16(20)13-4-5-14-15(7-13)22-9-21-14/h4-7,12H,8-9H2,1-3H3,(H,17,20)
InChIKeyJGTRWCZCMFAVFP-UHFFFAOYSA-N
XLogP2.22
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1,3-benzodioxole-5-carboxamide (CID 6499837) is N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1,3-benzodioxole-5-carboxamide is Cc1cc(C)n(C(C)CNC(=O)c2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JGTRWCZCMFAVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-10-6-11(2)19(18-10)12(3)8-17-16(20)13-4-5-14-15(7-13)22-9-21-14/h4-7,12H,8-9H2,1-3H3,(H,17,20).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 301.35 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6499837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).