N-[1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide

C14H15N3O3 — CID 45147221

IUPACN-[1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(NC(=O)c1ccc2c(c1)OCO2)c1cnn(C)c1
InChIInChI=1S/C14H15N3O3/c1-9(11-6-15-17(2)7-11)16-14(18)10-3-4-12-13(5-10)20-8-19-12/h3-7,9H,8H2,1-2H3,(H,16,18)
InChIKeyPMCDTJPEFJTHPL-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.64
Rot. Bonds3

About N-[1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide

N-[1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 45147221) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is N-[1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID45147221
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC NameN-[1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(NC(=O)c1ccc2c(c1)OCO2)c1cnn(C)c1
InChIInChI=1S/C14H15N3O3/c1-9(11-6-15-17(2)7-11)16-14(18)10-3-4-12-13(5-10)20-8-19-12/h3-7,9H,8H2,1-2H3,(H,16,18)
InChIKeyPMCDTJPEFJTHPL-UHFFFAOYSA-N
XLogP1.64
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dichloro-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 35761538
3-amino-4-chloro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 110473949
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 94048936
N-[(1S)-1-(2-bromophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 9220088
N-[1-(2H-tetrazol-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 60911386
N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 9116458
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
N-[(1R)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 136728385
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 9418967
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
CID 56725272
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 39854513
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrol-1-ylbenzamide
CID 51323882

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 45147221) is N-[1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide is CC(NC(=O)c1ccc2c(c1)OCO2)c1cnn(C)c1.
What is the InChIKey of N-[1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is PMCDTJPEFJTHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-9(11-6-15-17(2)7-11)16-14(18)10-3-4-12-13(5-10)20-8-19-12/h3-7,9H,8H2,1-2H3,(H,16,18).
What are the key properties of N-[1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 273.29 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 45147221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).