N-[2-oxo-2-(3-pyrazol-1-ylpropylamino)ethyl]-1,3-benzodioxole-5-carboxamide

C16H18N4O4 — CID 37393583

IUPACN-[2-oxo-2-(3-pyrazol-1-ylpropylamino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)NCCCn1cccn1
InChIInChI=1S/C16H18N4O4/c21-15(17-5-1-7-20-8-2-6-19-20)10-18-16(22)12-3-4-13-14(9-12)24-11-23-13/h2-4,6,8-9H,1,5,7,10-11H2,(H,17,21)(H,18,22)
InChIKeyKEIOVPKSTWLLHX-UHFFFAOYSA-N
MW330.34 g/mol
LogP0.55
Rot. Bonds7

About N-[2-oxo-2-(3-pyrazol-1-ylpropylamino)ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-oxo-2-(3-pyrazol-1-ylpropylamino)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 37393583) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is N-[2-oxo-2-(3-pyrazol-1-ylpropylamino)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-(3-pyrazol-1-ylpropylamino)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID37393583
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC NameN-[2-oxo-2-(3-pyrazol-1-ylpropylamino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)NCCCn1cccn1
InChIInChI=1S/C16H18N4O4/c21-15(17-5-1-7-20-8-2-6-19-20)10-18-16(22)12-3-4-13-14(9-12)24-11-23-13/h2-4,6,8-9H,1,5,7,10-11H2,(H,17,21)(H,18,22)
InChIKeyKEIOVPKSTWLLHX-UHFFFAOYSA-N
XLogP0.55
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18145771
N-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 138041836
1-(1,3-benzodioxol-5-yl)-2-pyrazol-1-ylethanone
CID 43798084
N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46651089
N-[2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 35153993
2-(cyclopropylamino)-N-(3-pyrazol-1-ylpropyl)acetamide
CID 115761179
N-(3-pyrazol-1-ylpropyl)pyridine-4-carboxamide
CID 35285072
3-methyl-N-(3-pyrazol-1-ylpropyl)benzamide
CID 19332230
4-bromo-N-[3-oxo-3-(3-pyrazol-1-ylpropylamino)propyl]benzamide
CID 37394498
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 17439553
N-[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 17394593
N-[4-[4-(2-pyrazol-1-ylethylamino)piperidin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 26344393

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-(3-pyrazol-1-ylpropylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-oxo-2-(3-pyrazol-1-ylpropylamino)ethyl]-1,3-benzodioxole-5-carboxamide (CID 37393583) is N-[2-oxo-2-(3-pyrazol-1-ylpropylamino)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-oxo-2-(3-pyrazol-1-ylpropylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-oxo-2-(3-pyrazol-1-ylpropylamino)ethyl]-1,3-benzodioxole-5-carboxamide is O=C(CNC(=O)c1ccc2c(c1)OCO2)NCCCn1cccn1.
What is the InChIKey of N-[2-oxo-2-(3-pyrazol-1-ylpropylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KEIOVPKSTWLLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c21-15(17-5-1-7-20-8-2-6-19-20)10-18-16(22)12-3-4-13-14(9-12)24-11-23-13/h2-4,6,8-9H,1,5,7,10-11H2,(H,17,21)(H,18,22).
What are the key properties of N-[2-oxo-2-(3-pyrazol-1-ylpropylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-oxo-2-(3-pyrazol-1-ylpropylamino)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 330.34 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-(3-pyrazol-1-ylpropylamino)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 37393583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).