4-[4-[(2-methoxyacetyl)amino]pyrazol-1-yl]-N-prop-2-enyl-N-prop-2-ynylbenzamide

C19H20N4O3 — CID 42189621

IUPAC4-[4-[(2-methoxyacetyl)amino]pyrazol-1-yl]-N-prop-2-enyl-N-prop-2-ynylbenzamide
SMILESC#CCN(CC=C)C(=O)c1ccc(-n2cc(NC(=O)COC)cn2)cc1
InChIInChI=1S/C19H20N4O3/c1-4-10-22(11-5-2)19(25)15-6-8-17(9-7-15)23-13-16(12-20-23)21-18(24)14-26-3/h1,5-9,12-13H,2,10-11,14H2,3H3,(H,21,24)
InChIKeyCGKKDQNFKAIBOK-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.72
Rot. Bonds8

About 4-[4-[(2-methoxyacetyl)amino]pyrazol-1-yl]-N-prop-2-enyl-N-prop-2-ynylbenzamide

4-[4-[(2-methoxyacetyl)amino]pyrazol-1-yl]-N-prop-2-enyl-N-prop-2-ynylbenzamide (PubChem CID 42189621) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-[4-[(2-methoxyacetyl)amino]pyrazol-1-yl]-N-prop-2-enyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name4-[4-[(2-methoxyacetyl)amino]pyrazol-1-yl]-N-prop-2-enyl-N-prop-2-ynylbenzamide
PubChem CID42189621
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name4-[4-[(2-methoxyacetyl)amino]pyrazol-1-yl]-N-prop-2-enyl-N-prop-2-ynylbenzamide
SMILESC#CCN(CC=C)C(=O)c1ccc(-n2cc(NC(=O)COC)cn2)cc1
InChIInChI=1S/C19H20N4O3/c1-4-10-22(11-5-2)19(25)15-6-8-17(9-7-15)23-13-16(12-20-23)21-18(24)14-26-3/h1,5-9,12-13H,2,10-11,14H2,3H3,(H,21,24)
InChIKeyCGKKDQNFKAIBOK-UHFFFAOYSA-N
XLogP1.72
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methoxyacetyl)amino]pyrazol-1-yl]-N-prop-2-enyl-N-prop-2-ynylbenzamide?
The IUPAC name of 4-[4-[(2-methoxyacetyl)amino]pyrazol-1-yl]-N-prop-2-enyl-N-prop-2-ynylbenzamide (CID 42189621) is 4-[4-[(2-methoxyacetyl)amino]pyrazol-1-yl]-N-prop-2-enyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 4-[4-[(2-methoxyacetyl)amino]pyrazol-1-yl]-N-prop-2-enyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 4-[4-[(2-methoxyacetyl)amino]pyrazol-1-yl]-N-prop-2-enyl-N-prop-2-ynylbenzamide is C#CCN(CC=C)C(=O)c1ccc(-n2cc(NC(=O)COC)cn2)cc1.
What is the InChIKey of 4-[4-[(2-methoxyacetyl)amino]pyrazol-1-yl]-N-prop-2-enyl-N-prop-2-ynylbenzamide?
The InChIKey is CGKKDQNFKAIBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-4-10-22(11-5-2)19(25)15-6-8-17(9-7-15)23-13-16(12-20-23)21-18(24)14-26-3/h1,5-9,12-13H,2,10-11,14H2,3H3,(H,21,24).
What are the key properties of 4-[4-[(2-methoxyacetyl)amino]pyrazol-1-yl]-N-prop-2-enyl-N-prop-2-ynylbenzamide?
4-[4-[(2-methoxyacetyl)amino]pyrazol-1-yl]-N-prop-2-enyl-N-prop-2-ynylbenzamide has a molecular weight of 352.39 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methoxyacetyl)amino]pyrazol-1-yl]-N-prop-2-enyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 42189621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).