N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide

C17H21N3O3 — CID 72930353

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide
SMILESCCCn1cc(C(=O)NCCc2ccc3c(c2)OCO3)c(C)n1
InChIInChI=1S/C17H21N3O3/c1-3-8-20-10-14(12(2)19-20)17(21)18-7-6-13-4-5-15-16(9-13)23-11-22-15/h4-5,9-10H,3,6-8,11H2,1-2H3,(H,18,21)
InChIKeyRHYVQMTWNGXRTQ-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.30
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide (PubChem CID 72930353) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide
PubChem CID72930353
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide
SMILESCCCn1cc(C(=O)NCCc2ccc3c(c2)OCO3)c(C)n1
InChIInChI=1S/C17H21N3O3/c1-3-8-20-10-14(12(2)19-20)17(21)18-7-6-13-4-5-15-16(9-13)23-11-22-15/h4-5,9-10H,3,6-8,11H2,1-2H3,(H,18,21)
InChIKeyRHYVQMTWNGXRTQ-UHFFFAOYSA-N
XLogP2.30
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide (CID 72930353) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide is CCCn1cc(C(=O)NCCc2ccc3c(c2)OCO3)c(C)n1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide?
The InChIKey is RHYVQMTWNGXRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-3-8-20-10-14(12(2)19-20)17(21)18-7-6-13-4-5-15-16(9-13)23-11-22-15/h4-5,9-10H,3,6-8,11H2,1-2H3,(H,18,21).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide is sourced from PubChem (CID 72930353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).