N-[1-[1-(2-methoxyethylamino)-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

C18H22N4O5 — CID 71448790

IUPACN-[1-[1-(2-methoxyethylamino)-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESCOCCNC(=O)C(C)(C)n1cc(NC(=O)c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C18H22N4O5/c1-18(2,17(24)19-6-7-25-3)22-10-13(9-20-22)21-16(23)12-4-5-14-15(8-12)27-11-26-14/h4-5,8-10H,6-7,11H2,1-3H3,(H,19,24)(H,21,23)
InChIKeyHCJPZOHNMVZCDS-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.36
Rot. Bonds7

About N-[1-[1-(2-methoxyethylamino)-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

N-[1-[1-(2-methoxyethylamino)-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 71448790) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is N-[1-[1-(2-methoxyethylamino)-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[1-(2-methoxyethylamino)-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID71448790
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC NameN-[1-[1-(2-methoxyethylamino)-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESCOCCNC(=O)C(C)(C)n1cc(NC(=O)c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C18H22N4O5/c1-18(2,17(24)19-6-7-25-3)22-10-13(9-20-22)21-16(23)12-4-5-14-15(8-12)27-11-26-14/h4-5,8-10H,6-7,11H2,1-3H3,(H,19,24)(H,21,23)
InChIKeyHCJPZOHNMVZCDS-UHFFFAOYSA-N
XLogP1.36
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid
CID 120697282
3,4-dimethoxy-N-[1-[1-(2-methoxyethylamino)-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]benzamide
CID 71448798
N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 129354398
N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542767
N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 19397856
N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 91938263
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 109052638
N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 71810180
N-(1-tert-butylpyrazol-4-yl)-3-methoxy-4-methylbenzamide
CID 86860510
N-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542972
2-methyl-2-[4-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pyrazol-1-yl]propanoic acid
CID 120696194
N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 22299162

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2-methoxyethylamino)-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-[1-(2-methoxyethylamino)-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide (CID 71448790) is N-[1-[1-(2-methoxyethylamino)-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-[1-(2-methoxyethylamino)-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-[1-(2-methoxyethylamino)-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide is COCCNC(=O)C(C)(C)n1cc(NC(=O)c2ccc3c(c2)OCO3)cn1.
What is the InChIKey of N-[1-[1-(2-methoxyethylamino)-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is HCJPZOHNMVZCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-18(2,17(24)19-6-7-25-3)22-10-13(9-20-22)21-16(23)12-4-5-14-15(8-12)27-11-26-14/h4-5,8-10H,6-7,11H2,1-3H3,(H,19,24)(H,21,23).
What are the key properties of N-[1-[1-(2-methoxyethylamino)-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
N-[1-[1-(2-methoxyethylamino)-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 374.40 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2-methoxyethylamino)-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 71448790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).